7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

C64H73ClF3N19O9 — CID 157140106

IUPAC7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(NC(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C27H34FN7O4.C22H26FN7O2.C15H12FN5O3.ClH/c1-16-11-18(7-10-20(16)28)14-29-23(36)21-12-22(35-25(34-21)31-15-32-35)24(37)30-13-17-5-8-19(9-6-17)33-26(38)39-27(2,3)4;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21;/h7,10-12,15,17,19H,5-6,8-9,13-14H2,1-4H3,(H,29,36)(H,30,37)(H,33,38);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);2-5,7H,6H2,1H3,(H,17,22)(H,23,24);1H
InChIKeyDTDMSPLAEIJBDV-UHFFFAOYSA-N
MW1344.86 g/mol
LogP6.69
Rot. Bonds17

About 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride

7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (PubChem CID 157140106) has the molecular formula C64H73ClF3N19O9 and a molecular weight of 1344.86 g/mol. Its IUPAC name is 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
PubChem CID157140106
Molecular FormulaC64H73ClF3N19O9
Molecular Weight1344.86 g/mol
Exact Mass1343.55
IUPAC Name7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(NC(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C27H34FN7O4.C22H26FN7O2.C15H12FN5O3.ClH/c1-16-11-18(7-10-20(16)28)14-29-23(36)21-12-22(35-25(34-21)31-15-32-35)24(37)30-13-17-5-8-19(9-6-17)33-26(38)39-27(2,3)4;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21;/h7,10-12,15,17,19H,5-6,8-9,13-14H2,1-4H3,(H,29,36)(H,30,37)(H,33,38);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);2-5,7H,6H2,1H3,(H,17,22)(H,23,24);1H
InChIKeyDTDMSPLAEIJBDV-UHFFFAOYSA-N
XLogP6.69
TPSA376.39 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.86
LogP ≤ 56.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-5-[3-(4-fluoro-3-methylphenyl)propanoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 157101915
5-N,7-N-bis[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;dimethyl [1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane
CID 157514579
5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide;pyridine-2,6-dicarboxylic acid
CID 157608080
5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157748681
methyl 4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoate;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 157812555
tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-4-carboxylic acid;2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane
CID 158192670
6-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrimidine-4-carboxylic acid;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 158370190
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 158375832
7-N-[(1,1-dioxothiolan-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 158978301
5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;5-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-7-N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159016477
7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;hydrochloride
CID 159024167
5-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;methane;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 159121968

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The IUPAC name of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride (CID 157140106) is 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The canonical SMILES for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(NC(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)ccc1F.Cl.
What is the InChIKey of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
The InChIKey is DTDMSPLAEIJBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O4.C22H26FN7O2.C15H12FN5O3.ClH/c1-16-11-18(7-10-20(16)28)14-29-23(36)21-12-22(35-25(34-21)31-15-32-35)24(37)30-13-17-5-8-19(9-6-17)33-26(38)39-27(2,3)4;1-13-8-15(4-7-17(13)23)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(24)6-3-14;1-8-4-9(2-3-10(8)16)6-17-13(22)11-5-12(14(23)24)21-15(20-11)18-7-19-21;/h7,10-12,15,17,19H,5-6,8-9,13-14H2,1-4H3,(H,29,36)(H,30,37)(H,33,38);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);2-5,7H,6H2,1H3,(H,17,22)(H,23,24);1H.
What are the key properties of 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride?
7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride has a molecular weight of 1344.86 g/mol, XLogP of 6.69, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-aminocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;tert-butyl N-[4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexyl]carbamate;5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 157140106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).