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

C31H41N5O3S — CID 138686278

IUPACN-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C31H41N5O3S/c1-20(2)28-29(25-19-36(15-18-40(3,37)38)31-24(25)5-4-14-32-31)35-27-11-10-26(34-30(27)28)21-6-8-22(9-7-21)33-23-12-16-39-17-13-23/h4-5,10-11,14,19-23,33,35H,6-9,12-13,15-18H2,1-3H3
InChIKeyZGZJOLQFUCTBRO-UHFFFAOYSA-N
MW563.77 g/mol
LogP5.54
Rot. Bonds8

About N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (PubChem CID 138686278) has the molecular formula C31H41N5O3S and a molecular weight of 563.77 g/mol. Its IUPAC name is N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
PubChem CID138686278
Molecular FormulaC31H41N5O3S
Molecular Weight563.77 g/mol
Exact Mass563.29
IUPAC NameN-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12
InChIInChI=1S/C31H41N5O3S/c1-20(2)28-29(25-19-36(15-18-40(3,37)38)31-24(25)5-4-14-32-31)35-27-11-10-26(34-30(27)28)21-6-8-22(9-7-21)33-23-12-16-39-17-13-23/h4-5,10-11,14,19-23,33,35H,6-9,12-13,15-18H2,1-3H3
InChIKeyZGZJOLQFUCTBRO-UHFFFAOYSA-N
XLogP5.54
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (CID 138686278) is N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[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(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NC4CCOCC4)CC3)nc12.
What is the InChIKey of N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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 ZGZJOLQFUCTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3S/c1-20(2)28-29(25-19-36(15-18-40(3,37)38)31-24(25)5-4-14-32-31)35-27-11-10-26(34-30(27)28)21-6-8-22(9-7-21)33-23-12-16-39-17-13-23/h4-5,10-11,14,19-23,33,35H,6-9,12-13,15-18H2,1-3H3.
What are the key properties of N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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-(2-methylsulfonylethyl)pyrrolo[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 563.77 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2-methylsulfonylethyl)pyrrolo[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 138686278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).