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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine

C29H35N9O — CID 138686243

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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
SMILESCOc1ncc(CNC2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C29H35N9O/c1-17(2)25-26(22-15-38-28(33-16-34-38)19(4)18(22)3)35-23-6-7-24(36-27(23)25)37-10-8-21(9-11-37)30-12-20-13-31-29(39-5)32-14-20/h6-7,13-17,21,30,35H,8-12H2,1-5H3
InChIKeyBAFZFBKIEOORSE-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.57
Rot. Bonds7

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-[(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine (PubChem CID 138686243) has the molecular formula C29H35N9O and a molecular weight of 525.66 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-[(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
PubChem CID138686243
Molecular FormulaC29H35N9O
Molecular Weight525.66 g/mol
Exact Mass525.30
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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine
SMILESCOc1ncc(CNC2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)cn1
InChIInChI=1S/C29H35N9O/c1-17(2)25-26(22-15-38-28(33-16-34-38)19(4)18(22)3)35-23-6-7-24(36-27(23)25)37-10-8-21(9-11-37)30-12-20-13-31-29(39-5)32-14-20/h6-7,13-17,21,30,35H,8-12H2,1-5H3
InChIKeyBAFZFBKIEOORSE-UHFFFAOYSA-N
XLogP4.57
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(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-[(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine (CID 138686243) 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-[(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-[(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine is COc1ncc(CNC2CCN(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine?
The InChIKey is BAFZFBKIEOORSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-17(2)25-26(22-15-38-28(33-16-34-38)19(4)18(22)3)35-23-6-7-24(36-27(23)25)37-10-8-21(9-11-37)30-12-20-13-31-29(39-5)32-14-20/h6-7,13-17,21,30,35H,8-12H2,1-5H3.
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-[(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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine has a molecular weight of 525.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 138686243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).