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

C46H55ClF2N14O5 — CID 159024167

IUPAC7-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
SMILESCC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C24H28FN7O3.C22H26FN7O2.ClH/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33;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;/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H
InChIKeyMFXMUAATSOCJEL-UHFFFAOYSA-N
MW957.49 g/mol
LogP4.10
Rot. Bonds13

About 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

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 (PubChem CID 159024167) has the molecular formula C46H55ClF2N14O5 and a molecular weight of 957.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID159024167
Molecular FormulaC46H55ClF2N14O5
Molecular Weight957.49 g/mol
Exact Mass956.41
IUPAC Name7-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
SMILESCC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl
InChIInChI=1S/C24H28FN7O3.C22H26FN7O2.ClH/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33;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;/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H
InChIKeyMFXMUAATSOCJEL-UHFFFAOYSA-N
XLogP4.10
TPSA257.68 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.49
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
YL5084
CID 153610906
4-(dimethylamino)-N-[4-[(3S)-3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]butanamide
CID 154929903
US9777000, Example 5.24
CID 90383092
US9777000, Example 5.23
CID 90383118
US9777000, Example 3.36
CID 90383185
US9777000, Example 3.27
CID 90383370
US11186582, Example 527
CID 118471224
6-(4-fluorophenyl)-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyrimidine-4-carboxamide
CID 118537197
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(((3S,5S,7S)-adamantan-1-yl)methyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642827
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275249
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-fluoro-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(N)CC3)n3ncnc3n2)ccc1F.Cl.
What is the InChIKey of 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?
The InChIKey is MFXMUAATSOCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3.C22H26FN7O2.ClH/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33;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;/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33);4,7-9,12,14,16H,2-3,5-6,10-11,24H2,1H3,(H,25,31)(H,26,32);1H.
What are the key properties of 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?
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 has a molecular weight of 957.49 g/mol, XLogP of 4.10, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159024167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).