N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

C27H35ClN8O3S — CID 168876517

IUPACN-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc3c(c2)CC[C@@H](CN2CC[C@H](O)C2)CC3)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H35ClN8O3S/c1-35(40(2,38)39)26-24(29-10-11-30-26)15-31-25-23(28)14-32-27(34-25)33-21-8-7-19-5-3-18(4-6-20(19)13-21)16-36-12-9-22(37)17-36/h7-8,10-11,13-14,18,22,37H,3-6,9,12,15-17H2,1-2H3,(H2,31,32,33,34)/t18-,22-/m0/s1
InChIKeyVASJUYQQUXEEMY-AVRDEDQJSA-N
MW587.15 g/mol
LogP3.23
Rot. Bonds9

About N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 168876517) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
PubChem CID168876517
Molecular FormulaC27H35ClN8O3S
Molecular Weight587.15 g/mol
Exact Mass586.22
IUPAC NameN-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc3c(c2)CC[C@@H](CN2CC[C@H](O)C2)CC3)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H35ClN8O3S/c1-35(40(2,38)39)26-24(29-10-11-30-26)15-31-25-23(28)14-32-27(34-25)33-21-8-7-19-5-3-18(4-6-20(19)13-21)16-36-12-9-22(37)17-36/h7-8,10-11,13-14,18,22,37H,3-6,9,12,15-17H2,1-2H3,(H2,31,32,33,34)/t18-,22-/m0/s1
InChIKeyVASJUYQQUXEEMY-AVRDEDQJSA-N
XLogP3.23
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide 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

N-[3-[[[5-chloro-2-[[(7R)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168876675
N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
CID 168876665
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
CID 175450293
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
N-[(1R,2R)-2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67264155
2-N-[(7S)-7-[2-(3-aminocyclobutyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)pyrimidine-2,4-diamine
CID 170014655
N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168871037
N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
CID 168876737
N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 168872275
N-[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-1-[[2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-methylpropyl]-methylsulfonylamino]methanesulfonamide
CID 87458409
N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
CID 176674018

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 168876517) is N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc3c(c2)CC[C@@H](CN2CC[C@H](O)C2)CC3)ncc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is VASJUYQQUXEEMY-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-35(40(2,38)39)26-24(29-10-11-30-26)15-31-25-23(28)14-32-27(34-25)33-21-8-7-19-5-3-18(4-6-20(19)13-21)16-36-12-9-22(37)17-36/h7-8,10-11,13-14,18,22,37H,3-6,9,12,15-17H2,1-2H3,(H2,31,32,33,34)/t18-,22-/m0/s1.
What are the key properties of N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 587.15 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[(7S)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168876517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).