tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C49H66N18O6 — CID 159420501

IUPACtert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Cc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C24H31N9O3.C14H13N7O.C11H22N2O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-9-16-8-12(13(15)22)14(19-9)20-10-3-2-4-11(7-10)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t18-,19+;;8-,9+/m1.1/s1
InChIKeyLPSARDIPBWCGHG-CWLRCXKISA-N
MW1003.19 g/mol
LogP6.14
Rot. Bonds12

About tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 159420501) has the molecular formula C49H66N18O6 and a molecular weight of 1003.19 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID159420501
Molecular FormulaC49H66N18O6
Molecular Weight1003.19 g/mol
Exact Mass1002.54
IUPAC Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Cc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C24H31N9O3.C14H13N7O.C11H22N2O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-9-16-8-12(13(15)22)14(19-9)20-10-3-2-4-11(7-10)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t18-,19+;;8-,9+/m1.1/s1
InChIKeyLPSARDIPBWCGHG-CWLRCXKISA-N
XLogP6.14
TPSA337.93 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.19
LogP ≤ 56.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

P505-15
CID 44462758
2-[[(2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 70952829
N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127050256
N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127050559
N-[3-[2-[3-amino-6-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127052414
US9579320, Example 267
CID 57472063
US9579320, Example 115
CID 44518998
US9579320, Example 92
CID 44519181
US9579320, Example 36
CID 59199661
US9579320, Example 32
CID 59199904
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]-2-methylprop-2-enamide
CID 127050551
PRT062607 Hydrochloride
CID 56948527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 159420501) is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Cc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is LPSARDIPBWCGHG-CWLRCXKISA-N. The full InChI is InChI=1S/C24H31N9O3.C14H13N7O.C11H22N2O2/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-9-16-8-12(13(15)22)14(19-9)20-10-3-2-4-11(7-10)21-17-5-6-18-21;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);2-8H,1H3,(H2,15,22)(H,16,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t18-,19+;;8-,9+/m1.1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1003.19 g/mol, XLogP of 6.14, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-methyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 159420501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).