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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

C31H39N13 — CID 138725357

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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5ncnn5C)Cc5ncnn5C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N13/c1-19(2)28-29(23-13-44-31(34-18-37-44)21(4)20(23)3)38-24-7-8-25(39-30(24)28)42-11-9-22(10-12-42)43(14-26-32-16-35-40(26)5)15-27-33-17-36-41(27)6/h7-8,13,16-19,22,38H,9-12,14-15H2,1-6H3
InChIKeyMKMMDJLLLCXWQA-UHFFFAOYSA-N
MW593.74 g/mol
LogP3.94
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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine (PubChem CID 138725357) has the molecular formula C31H39N13 and a molecular weight of 593.74 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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
PubChem CID138725357
Molecular FormulaC31H39N13
Molecular Weight593.74 g/mol
Exact Mass593.35
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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5ncnn5C)Cc5ncnn5C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N13/c1-19(2)28-29(23-13-44-31(34-18-37-44)21(4)20(23)3)38-24-7-8-25(39-30(24)28)42-11-9-22(10-12-42)43(14-26-32-16-35-40(26)5)15-27-33-17-36-41(27)6/h7-8,13,16-19,22,38H,9-12,14-15H2,1-6H3
InChIKeyMKMMDJLLLCXWQA-UHFFFAOYSA-N
XLogP3.94
TPSA126.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 53.94
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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine (CID 138725357) 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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(N(Cc5ncnn5C)Cc5ncnn5C)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[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine?
The InChIKey is MKMMDJLLLCXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N13/c1-19(2)28-29(23-13-44-31(34-18-37-44)21(4)20(23)3)38-24-7-8-25(39-30(24)28)42-11-9-22(10-12-42)43(14-26-32-16-35-40(26)5)15-27-33-17-36-41(27)6/h7-8,13,16-19,22,38H,9-12,14-15H2,1-6H3.
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-methyl-1,2,4-triazol-3-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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine has a molecular weight of 593.74 g/mol, XLogP of 3.94, 8 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-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 138725357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).