N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide

C27H32N8O3S — CID 71565967

IUPACN-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)C2=CNC(Nc3ccc4[nH]ncc4c3)=NC2N1C1CCCCC1
InChIInChI=1S/C27H32N8O3S/c1-17-26(36)35(22-11-8-19(9-12-22)33-39(2,37)38)24-16-28-27(30-20-10-13-23-18(14-20)15-29-32-23)31-25(24)34(17)21-6-4-3-5-7-21/h8-17,21,25,33H,3-7H2,1-2H3,(H,29,32)(H2,28,30,31)/t17-,25?/m1/s1
InChIKeyUXUKLFGLKQDWQI-SMFUYQKNSA-N
MW548.67 g/mol
LogP3.54
Rot. Bonds5

About N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide

N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide (PubChem CID 71565967) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide
PubChem CID71565967
Molecular FormulaC27H32N8O3S
Molecular Weight548.67 g/mol
Exact Mass548.23
IUPAC NameN-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)C2=CNC(Nc3ccc4[nH]ncc4c3)=NC2N1C1CCCCC1
InChIInChI=1S/C27H32N8O3S/c1-17-26(36)35(22-11-8-19(9-12-22)33-39(2,37)38)24-16-28-27(30-20-10-13-23-18(14-20)15-29-32-23)31-25(24)34(17)21-6-4-3-5-7-21/h8-17,21,25,33H,3-7H2,1-2H3,(H,29,32)(H2,28,30,31)/t17-,25?/m1/s1
InChIKeyUXUKLFGLKQDWQI-SMFUYQKNSA-N
XLogP3.54
TPSA134.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
CID 71566133
3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile
CID 71566607
8-cyclopentyl-2-(1H-indazol-5-ylamino)pteridin-7-one
CID 163633208
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 51347086
N-[4-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide
CID 146647459
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 70794562
N-(1H-indazol-5-yl)-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97454764
N-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 25009015
N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide
CID 67235064
N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide
CID 58022478
N-[2-chloro-5-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 44594371
(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one
CID 71566533

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide (CID 71565967) is N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide is C[C@@H]1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)C2=CNC(Nc3ccc4[nH]ncc4c3)=NC2N1C1CCCCC1.
What is the InChIKey of N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is UXUKLFGLKQDWQI-SMFUYQKNSA-N. The full InChI is InChI=1S/C27H32N8O3S/c1-17-26(36)35(22-11-8-19(9-12-22)33-39(2,37)38)24-16-28-27(30-20-10-13-23-18(14-20)15-29-32-23)31-25(24)34(17)21-6-4-3-5-7-21/h8-17,21,25,33H,3-7H2,1-2H3,(H,29,32)(H2,28,30,31)/t17-,25?/m1/s1.
What are the key properties of N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide?
N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71565967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).