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

C29H35N9 — CID 138686259

IUPAC1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(C)Cc5ncccn5)CC4)nc3c2C(C)C)cn2cnnc2c1C
InChIInChI=1S/C29H35N9/c1-18(2)26-27(22-15-38-17-32-35-29(38)20(4)19(22)3)33-23-7-8-25(34-28(23)26)37-13-9-21(10-14-37)36(5)16-24-30-11-6-12-31-24/h6-8,11-12,15,17-18,21,33H,9-10,13-14,16H2,1-5H3
InChIKeyXADWPSPIGIHQML-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.90
Rot. Bonds6

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

1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine (PubChem CID 138686259) has the molecular formula C29H35N9 and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine
PubChem CID138686259
Molecular FormulaC29H35N9
Molecular Weight509.66 g/mol
Exact Mass509.30
IUPAC Name1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(C)Cc5ncccn5)CC4)nc3c2C(C)C)cn2cnnc2c1C
InChIInChI=1S/C29H35N9/c1-18(2)26-27(22-15-38-17-32-35-29(38)20(4)19(22)3)33-23-7-8-25(34-28(23)26)37-13-9-21(10-14-37)36(5)16-24-30-11-6-12-31-24/h6-8,11-12,15,17-18,21,33H,9-10,13-14,16H2,1-5H3
InChIKeyXADWPSPIGIHQML-UHFFFAOYSA-N
XLogP4.90
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)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[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine (CID 138686259) is 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(N(C)Cc5ncccn5)CC4)nc3c2C(C)C)cn2cnnc2c1C.
What is the InChIKey of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine?
The InChIKey is XADWPSPIGIHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9/c1-18(2)26-27(22-15-38-17-32-35-29(38)20(4)19(22)3)33-23-7-8-25(34-28(23)26)37-13-9-21(10-14-37)36(5)16-24-30-11-6-12-31-24/h6-8,11-12,15,17-18,21,33H,9-10,13-14,16H2,1-5H3.
What are the key properties of 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine?
1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine has a molecular weight of 509.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-(pyrimidin-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 138686259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).