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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine

C31H39N13 — CID 138686806

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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn(C)nn5)Cc5cn(C)nn5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N13/c1-19(2)28-29(25-17-44-31(32-18-33-44)21(4)20(25)3)34-26-7-8-27(35-30(26)28)42-11-9-24(10-12-42)43(15-22-13-40(5)38-36-22)16-23-14-41(6)39-37-23/h7-8,13-14,17-19,24,34H,9-12,15-16H2,1-6H3
InChIKeyVUYSKIRXHOEFOP-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[(1-methyltriazol-4-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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine (PubChem CID 138686806) 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[(1-methyltriazol-4-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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine
PubChem CID138686806
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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine
SMILESCc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn(C)nn5)Cc5cn(C)nn5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N13/c1-19(2)28-29(25-17-44-31(32-18-33-44)21(4)20(25)3)34-26-7-8-27(35-30(26)28)42-11-9-24(10-12-42)43(15-22-13-40(5)38-36-22)16-23-14-41(6)39-37-23/h7-8,13-14,17-19,24,34H,9-12,15-16H2,1-6H3
InChIKeyVUYSKIRXHOEFOP-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[(1-methyltriazol-4-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[(1-methyltriazol-4-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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine (CID 138686806) 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[(1-methyltriazol-4-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[(1-methyltriazol-4-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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine is Cc1c(-c2[nH]c3ccc(N4CCC(N(Cc5cn(C)nn5)Cc5cn(C)nn5)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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine?
The InChIKey is VUYSKIRXHOEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N13/c1-19(2)28-29(25-17-44-31(32-18-33-44)21(4)20(25)3)34-26-7-8-27(35-30(26)28)42-11-9-24(10-12-42)43(15-22-13-40(5)38-36-22)16-23-14-41(6)39-37-23/h7-8,13-14,17-19,24,34H,9-12,15-16H2,1-6H3.
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[(1-methyltriazol-4-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[(1-methyltriazol-4-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[(1-methyltriazol-4-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 138686806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).