N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C27H31N9S — CID 171357764

IUPACN-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CSc2nc3nc(C)cc(N4CC[C@@H](C)[C@@H](N(C)c5ncnc6[nH]ccc56)C4)n3n2)cc1
InChIInChI=1S/C27H31N9S/c1-17-5-7-20(8-6-17)15-37-27-32-26-31-19(3)13-23(36(26)33-27)35-12-10-18(2)22(14-35)34(4)25-21-9-11-28-24(21)29-16-30-25/h5-9,11,13,16,18,22H,10,12,14-15H2,1-4H3,(H,28,29,30)/t18-,22+/m1/s1
InChIKeyHGDVGPXLHRLOJW-GCJKJVERSA-N
MW513.68 g/mol
LogP4.66
Rot. Bonds6

About N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171357764) has the molecular formula C27H31N9S and a molecular weight of 513.68 g/mol. Its IUPAC name is N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171357764
Molecular FormulaC27H31N9S
Molecular Weight513.68 g/mol
Exact Mass513.24
IUPAC NameN-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CSc2nc3nc(C)cc(N4CC[C@@H](C)[C@@H](N(C)c5ncnc6[nH]ccc56)C4)n3n2)cc1
InChIInChI=1S/C27H31N9S/c1-17-5-7-20(8-6-17)15-37-27-32-26-31-19(3)13-23(36(26)33-27)35-12-10-18(2)22(14-35)34(4)25-21-9-11-28-24(21)29-16-30-25/h5-9,11,13,16,18,22H,10,12,14-15H2,1-4H3,(H,28,29,30)/t18-,22+/m1/s1
InChIKeyHGDVGPXLHRLOJW-GCJKJVERSA-N
XLogP4.66
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171357764) is N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(CSc2nc3nc(C)cc(N4CC[C@@H](C)[C@@H](N(C)c5ncnc6[nH]ccc56)C4)n3n2)cc1.
What is the InChIKey of N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HGDVGPXLHRLOJW-GCJKJVERSA-N. The full InChI is InChI=1S/C27H31N9S/c1-17-5-7-20(8-6-17)15-37-27-32-26-31-19(3)13-23(36(26)33-27)35-12-10-18(2)22(14-35)34(4)25-21-9-11-28-24(21)29-16-30-25/h5-9,11,13,16,18,22H,10,12,14-15H2,1-4H3,(H,28,29,30)/t18-,22+/m1/s1.
What are the key properties of N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 513.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4R)-4-methyl-1-[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171357764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).