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(2H-triazol-4-ylmethyl)piperidin-4-amine

C29H35N13 — CID 138686945

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(2H-triazol-4-ylmethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn[nH]n5)Cc5cn[nH]n5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H35N13/c1-17(2)26-27(23-15-42-29(30-16-33-42)19(4)18(23)3)34-24-5-6-25(35-28(24)26)40-9-7-22(8-10-40)41(13-20-11-31-38-36-20)14-21-12-32-39-37-21/h5-6,11-12,15-17,22,34H,7-10,13-14H2,1-4H3,(H,31,36,38)(H,32,37,39)
InChIKeyOCRZPHSHRJJHJH-UHFFFAOYSA-N
MW565.69 g/mol
LogP3.92
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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)piperidin-4-amine (PubChem CID 138686945) has the molecular formula C29H35N13 and a molecular weight of 565.69 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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)piperidin-4-amine
PubChem CID138686945
Molecular FormulaC29H35N13
Molecular Weight565.69 g/mol
Exact Mass565.31
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(2H-triazol-4-ylmethyl)piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn[nH]n5)Cc5cn[nH]n5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H35N13/c1-17(2)26-27(23-15-42-29(30-16-33-42)19(4)18(23)3)34-24-5-6-25(35-28(24)26)40-9-7-22(8-10-40)41(13-20-11-31-38-36-20)14-21-12-32-39-37-21/h5-6,11-12,15-17,22,34H,7-10,13-14H2,1-4H3,(H,31,36,38)(H,32,37,39)
InChIKeyOCRZPHSHRJJHJH-UHFFFAOYSA-N
XLogP3.92
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.92
H-Bond Donors ≤ 53
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(2H-triazol-4-ylmethyl)piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)piperidin-4-amine (CID 138686945) 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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn[nH]n5)Cc5cn[nH]n5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
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(2H-triazol-4-ylmethyl)piperidin-4-amine?
The InChIKey is OCRZPHSHRJJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N13/c1-17(2)26-27(23-15-42-29(30-16-33-42)19(4)18(23)3)34-24-5-6-25(35-28(24)26)40-9-7-22(8-10-40)41(13-20-11-31-38-36-20)14-21-12-32-39-37-21/h5-6,11-12,15-17,22,34H,7-10,13-14H2,1-4H3,(H,31,36,38)(H,32,37,39).
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(2H-triazol-4-ylmethyl)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(2H-triazol-4-ylmethyl)piperidin-4-amine has a molecular weight of 565.69 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 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(2H-triazol-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 138686945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).