4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine

C29H38N6O2S — CID 138686930

IUPAC4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-17(2)25-26(22-14-35-28(31-16-32-35)19(4)18(22)3)34-24-11-10-23(33-27(24)25)20-6-8-21(9-7-20)30-15-29(12-13-29)38(5,36)37/h10-11,14,16-17,20-21,30,34H,6-9,12-13,15H2,1-5H3
InChIKeyHODZQOPSHRDZFY-UHFFFAOYSA-N
MW534.73 g/mol
LogP5.21
Rot. Bonds7

About 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine

4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine (PubChem CID 138686930) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
PubChem CID138686930
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N6O2S/c1-17(2)25-26(22-14-35-28(31-16-32-35)19(4)18(22)3)34-24-11-10-23(33-27(24)25)20-6-8-21(9-7-20)30-15-29(12-13-29)38(5,36)37/h10-11,14,16-17,20-21,30,34H,6-9,12-13,15H2,1-5H3
InChIKeyHODZQOPSHRDZFY-UHFFFAOYSA-N
XLogP5.21
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine (CID 138686930) is 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NCC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
The InChIKey is HODZQOPSHRDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-17(2)25-26(22-14-35-28(31-16-32-35)19(4)18(22)3)34-24-11-10-23(33-27(24)25)20-6-8-21(9-7-20)30-15-29(12-13-29)38(5,36)37/h10-11,14,16-17,20-21,30,34H,6-9,12-13,15H2,1-5H3.
What are the key properties of 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine?
4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine has a molecular weight of 534.73 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-[(1-methylsulfonylcyclopropyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 138686930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).