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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine

C35H41N11O2 — CID 138686399

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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
SMILESCOc1ncc(CN(Cc2cnc(OC)nc2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C35H41N11O2/c1-21(2)30-31(27-19-46-33(40-20-41-46)23(4)22(27)3)42-28-7-8-29(43-32(28)30)44-11-9-26(10-12-44)45(17-24-13-36-34(47-5)37-14-24)18-25-15-38-35(48-6)39-16-25/h7-8,13-16,19-21,26,42H,9-12,17-18H2,1-6H3
InChIKeyISWQUCFQMGXDBX-UHFFFAOYSA-N
MW647.79 g/mol
LogP5.28
Rot. Bonds10

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-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine (PubChem CID 138686399) has the molecular formula C35H41N11O2 and a molecular weight of 647.79 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-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
PubChem CID138686399
Molecular FormulaC35H41N11O2
Molecular Weight647.79 g/mol
Exact Mass647.34
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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
SMILESCOc1ncc(CN(Cc2cnc(OC)nc2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C35H41N11O2/c1-21(2)30-31(27-19-46-33(40-20-41-46)23(4)22(27)3)42-28-7-8-29(43-32(28)30)44-11-9-26(10-12-44)45(17-24-13-36-34(47-5)37-14-24)18-25-15-38-35(48-6)39-16-25/h7-8,13-16,19-21,26,42H,9-12,17-18H2,1-6H3
InChIKeyISWQUCFQMGXDBX-UHFFFAOYSA-N
XLogP5.28
TPSA135.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-methoxypyrimidin-5-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-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine (CID 138686399) 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-methoxypyrimidin-5-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-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine is COc1ncc(CN(Cc2cnc(OC)nc2)C2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1.
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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine?
The InChIKey is ISWQUCFQMGXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N11O2/c1-21(2)30-31(27-19-46-33(40-20-41-46)23(4)22(27)3)42-28-7-8-29(43-32(28)30)44-11-9-26(10-12-44)45(17-24-13-36-34(47-5)37-14-24)18-25-15-38-35(48-6)39-16-25/h7-8,13-16,19-21,26,42H,9-12,17-18H2,1-6H3.
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-methoxypyrimidin-5-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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine has a molecular weight of 647.79 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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-methoxypyrimidin-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 138686399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).