2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C41H58N18O4S — CID 157164424

IUPAC2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESC.C.CC(C)C[C@@H](N)C(N)=O.CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H23N9O2.C14H13N7OS.C6H14N2O.2CH4/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-4(2)3-5(7)6(8)9;;/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27);2-8H,1H3,(H2,15,22)(H,16,19,20);4-5H,3,7H2,1-2H3,(H2,8,9);2*1H4/t15-;;5-;;/m1.1../s1
InChIKeyAMSYIQGWTMQPCP-OMIOMYLQSA-N
MW899.10 g/mol
LogP3.95
Rot. Bonds17

About 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 157164424) has the molecular formula C41H58N18O4S and a molecular weight of 899.10 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID157164424
Molecular FormulaC41H58N18O4S
Molecular Weight899.10 g/mol
Exact Mass898.46
IUPAC Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESC.C.CC(C)C[C@@H](N)C(N)=O.CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C19H23N9O2.C14H13N7OS.C6H14N2O.2CH4/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-4(2)3-5(7)6(8)9;;/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27);2-8H,1H3,(H2,15,22)(H,16,19,20);4-5H,3,7H2,1-2H3,(H2,8,9);2*1H4/t15-;;5-;;/m1.1../s1
InChIKeyAMSYIQGWTMQPCP-OMIOMYLQSA-N
XLogP3.95
TPSA347.45 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 53.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-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
US9579320, Example 267
CID 57472063
PRT062607 Hydrochloride
CID 56948527
US9579320, Example 119
CID 44518994
US9579320, Example 269
CID 56966793
US9579320, Example 268
CID 57472064
US9579320, Example 216
CID 59199580
US9579320, Example 469
CID 59199598
US9579320, Example 359
CID 59199677
US9579320, Example 358
CID 59199694
US9579320, Example 340
CID 59199699

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 157164424) is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is C.C.CC(C)C[C@@H](N)C(N)=O.CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is AMSYIQGWTMQPCP-OMIOMYLQSA-N. The full InChI is InChI=1S/C19H23N9O2.C14H13N7OS.C6H14N2O.2CH4/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-4(2)3-5(7)6(8)9;;/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27);2-8H,1H3,(H2,15,22)(H,16,19,20);4-5H,3,7H2,1-2H3,(H2,8,9);2*1H4/t15-;;5-;;/m1.1../s1.
What are the key properties of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 899.10 g/mol, XLogP of 3.95, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;(2R)-2-amino-4-methylpentanamide;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 157164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).