N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide

C22H25ClN6O2S — CID 137366382

IUPACN-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(C3=CCC(NS(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H25ClN6O2S/c1-13-9-18-17(11-29(13)19-10-20(23)27-22-16(19)7-8-24-22)21(26-12-25-18)14-3-5-15(6-4-14)28-32(2,30)31/h3,7-8,10,12-13,15,28H,4-6,9,11H2,1-2H3,(H,24,27)/t13-,15?/m1/s1
InChIKeyHWWHFBPBSUDUPC-AFYYWNPRSA-N
MW473.00 g/mol
LogP3.44
Rot. Bonds4

About N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide

N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide (PubChem CID 137366382) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide
PubChem CID137366382
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC NameN-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(C3=CCC(NS(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H25ClN6O2S/c1-13-9-18-17(11-29(13)19-10-20(23)27-22-16(19)7-8-24-22)21(26-12-25-18)14-3-5-15(6-4-14)28-32(2,30)31/h3,7-8,10,12-13,15,28H,4-6,9,11H2,1-2H3,(H,24,27)/t13-,15?/m1/s1
InChIKeyHWWHFBPBSUDUPC-AFYYWNPRSA-N
XLogP3.44
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide (CID 137366382) is N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide is C[C@@H]1Cc2ncnc(C3=CCC(NS(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide?
The InChIKey is HWWHFBPBSUDUPC-AFYYWNPRSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c1-13-9-18-17(11-29(13)19-10-20(23)27-22-16(19)7-8-24-22)21(26-12-25-18)14-3-5-15(6-4-14)28-32(2,30)31/h3,7-8,10,12-13,15,28H,4-6,9,11H2,1-2H3,(H,24,27)/t13-,15?/m1/s1.
What are the key properties of N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide?
N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide has a molecular weight of 473.00 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(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]cyclohex-3-en-1-yl]methanesulfonamide is sourced from PubChem (CID 137366382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).