N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

C29H37N5O — CID 138686666

IUPACN-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C29H37N5O/c1-18(2)26-27(23-17-34(3)29-22(23)5-4-14-30-29)33-25-11-10-24(32-28(25)26)19-6-8-20(9-7-19)31-21-12-15-35-16-13-21/h4-5,10-11,14,17-21,31,33H,6-9,12-13,15-16H2,1-3H3
InChIKeyJOIWQXFEFDXPBF-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.03
Rot. Bonds5

About N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (PubChem CID 138686666) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
PubChem CID138686666
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC NameN-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C29H37N5O/c1-18(2)26-27(23-17-34(3)29-22(23)5-4-14-30-29)33-25-11-10-24(32-28(25)26)19-6-8-20(9-7-19)31-21-12-15-35-16-13-21/h4-5,10-11,14,17-21,31,33H,6-9,12-13,15-16H2,1-3H3
InChIKeyJOIWQXFEFDXPBF-UHFFFAOYSA-N
XLogP6.03
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The IUPAC name of N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (CID 138686666) is N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.
What is the SMILES notation for N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The canonical SMILES for N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12.
What is the InChIKey of N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The InChIKey is JOIWQXFEFDXPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c1-18(2)26-27(23-17-34(3)29-22(23)5-4-14-30-29)33-25-11-10-24(32-28(25)26)19-6-8-20(9-7-19)31-21-12-15-35-16-13-21/h4-5,10-11,14,17-21,31,33H,6-9,12-13,15-16H2,1-3H3.
What are the key properties of N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine has a molecular weight of 471.65 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is sourced from PubChem (CID 138686666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).