1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine

C35H41N11 — CID 138686963

IUPAC1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine
SMILESCc1nccc(CN(Cc2ccnc(C)n2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)n1
InChIInChI=1S/C35H41N11/c1-21(2)32-33(29-19-46-35(38-20-39-46)23(4)22(29)3)42-30-7-8-31(43-34(30)32)44-15-11-28(12-16-44)45(17-26-9-13-36-24(5)40-26)18-27-10-14-37-25(6)41-27/h7-10,13-14,19-21,28,42H,11-12,15-18H2,1-6H3
InChIKeyRVJIRWBAXOBVCQ-UHFFFAOYSA-N
MW615.79 g/mol
LogP5.88
Rot. Bonds8

About 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine

1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine (PubChem CID 138686963) has the molecular formula C35H41N11 and a molecular weight of 615.79 g/mol. Its IUPAC name is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine
PubChem CID138686963
Molecular FormulaC35H41N11
Molecular Weight615.79 g/mol
Exact Mass615.35
IUPAC Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine
SMILESCc1nccc(CN(Cc2ccnc(C)n2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)n1
InChIInChI=1S/C35H41N11/c1-21(2)32-33(29-19-46-35(38-20-39-46)23(4)22(29)3)42-30-7-8-31(43-34(30)32)44-15-11-28(12-16-44)45(17-26-9-13-36-24(5)40-26)18-27-10-14-37-25(6)41-27/h7-10,13-14,19-21,28,42H,11-12,15-18H2,1-6H3
InChIKeyRVJIRWBAXOBVCQ-UHFFFAOYSA-N
XLogP5.88
TPSA116.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine?
The IUPAC name of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine (CID 138686963) is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine is Cc1nccc(CN(Cc2ccnc(C)n2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)n1.
What is the InChIKey of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine?
The InChIKey is RVJIRWBAXOBVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11/c1-21(2)32-33(29-19-46-35(38-20-39-46)23(4)22(29)3)42-30-7-8-31(43-34(30)32)44-15-11-28(12-16-44)45(17-26-9-13-36-24(5)40-26)18-27-10-14-37-25(6)41-27/h7-10,13-14,19-21,28,42H,11-12,15-18H2,1-6H3.
What are the key properties of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine?
1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine has a molecular weight of 615.79 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N,N-bis[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 138686963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).