N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C21H24ClN7O2S — CID 168876484

IUPACN-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCNC3)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24ClN7O2S/c1-29(32(2,30)31)20-16(4-3-8-24-20)12-25-19-18(22)13-26-21(28-19)27-17-6-5-15-11-23-9-7-14(15)10-17/h3-6,8,10,13,23H,7,9,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyQULOVAKOVBIXQI-UHFFFAOYSA-N
MW473.99 g/mol
LogP2.92
Rot. Bonds7

About N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 168876484) has the molecular formula C21H24ClN7O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID168876484
Molecular FormulaC21H24ClN7O2S
Molecular Weight473.99 g/mol
Exact Mass473.14
IUPAC NameN-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCNC3)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24ClN7O2S/c1-29(32(2,30)31)20-16(4-3-8-24-20)12-25-19-18(22)13-26-21(28-19)27-17-6-5-15-11-23-9-7-14(15)10-17/h3-6,8,10,13,23H,7,9,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyQULOVAKOVBIXQI-UHFFFAOYSA-N
XLogP2.92
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

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-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
4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 59606302
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-[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
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273
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-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
CID 162586721
CID 162586721
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
CID 171406329

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 168876484) is N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCNC3)ncc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is QULOVAKOVBIXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2S/c1-29(32(2,30)31)20-16(4-3-8-24-20)12-25-19-18(22)13-26-21(28-19)27-17-6-5-15-11-23-9-7-14(15)10-17/h3-6,8,10,13,23H,7,9,11-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 473.99 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168876484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).