N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide

C21H26ClN7O2S — CID 137366254

IUPACN-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3CCC[C@H](NS(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H26ClN7O2S/c1-13-8-17-16(11-29(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)28-7-3-4-14(10-28)27-32(2,30)31/h5-6,9,12-14,27H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14+/m1/s1
InChIKeyPJRPKYRTMOLREW-KGLIPLIRSA-N
MW476.01 g/mol
LogP2.48
Rot. Bonds4

About N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide

N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 137366254) has the molecular formula C21H26ClN7O2S and a molecular weight of 476.01 g/mol. Its IUPAC name is N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
PubChem CID137366254
Molecular FormulaC21H26ClN7O2S
Molecular Weight476.01 g/mol
Exact Mass475.16
IUPAC NameN-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3CCC[C@H](NS(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C21H26ClN7O2S/c1-13-8-17-16(11-29(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)28-7-3-4-14(10-28)27-32(2,30)31/h5-6,9,12-14,27H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14+/m1/s1
InChIKeyPJRPKYRTMOLREW-KGLIPLIRSA-N
XLogP2.48
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide (CID 137366254) is N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide is C[C@@H]1Cc2ncnc(N3CCC[C@H](NS(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The InChIKey is PJRPKYRTMOLREW-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H26ClN7O2S/c1-13-8-17-16(11-29(13)18-9-19(22)26-20-15(18)5-6-23-20)21(25-12-24-17)28-7-3-4-14(10-28)27-32(2,30)31/h5-6,9,12-14,27H,3-4,7-8,10-11H2,1-2H3,(H,23,26)/t13-,14+/m1/s1.
What are the key properties of N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 476.01 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137366254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).