N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide

C27H38N6O5S — CID 138319687

IUPACN-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C27H38N6O5S/c1-32-26-22(16-29-32)25(14-23(30-26)21-13-24(31-39(3,34)35)27(36-2)28-15-21)38-18-20-5-4-9-33(17-20)10-6-19-7-11-37-12-8-19/h13-16,19-20,31H,4-12,17-18H2,1-3H3/t20-/m1/s1
InChIKeyIHEZCWZVYIBFRC-HXUWFJFHSA-N
MW558.71 g/mol
LogP3.32
Rot. Bonds10

About N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 138319687) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID138319687
Molecular FormulaC27H38N6O5S
Molecular Weight558.71 g/mol
Exact Mass558.26
IUPAC NameN-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C27H38N6O5S/c1-32-26-22(16-29-32)25(14-23(30-26)21-13-24(31-39(3,34)35)27(36-2)28-15-21)38-18-20-5-4-9-33(17-20)10-6-19-7-11-37-12-8-19/h13-16,19-20,31H,4-12,17-18H2,1-3H3/t20-/m1/s1
InChIKeyIHEZCWZVYIBFRC-HXUWFJFHSA-N
XLogP3.32
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide (CID 138319687) is N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is IHEZCWZVYIBFRC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-32-26-22(16-29-32)25(14-23(30-26)21-13-24(31-39(3,34)35)27(36-2)28-15-21)38-18-20-5-4-9-33(17-20)10-6-19-7-11-37-12-8-19/h13-16,19-20,31H,4-12,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 558.71 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 138319687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).