N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride

C21H27ClN8O2S — CID 168876665

IUPACN-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
SMILESCc1cnc(Nc2ccc3c(c2)CCNC3)nc1NCc1nccnc1N(C)S(C)(=O)=O.Cl
InChIInChI=1S/C21H26N8O2S.ClH/c1-14-11-26-21(27-17-5-4-16-12-22-7-6-15(16)10-17)28-19(14)25-13-18-20(24-9-8-23-18)29(2)32(3,30)31;/h4-5,8-11,22H,6-7,12-13H2,1-3H3,(H2,25,26,27,28);1H
InChIKeyFZWVCAHSZNNKDS-UHFFFAOYSA-N
MW491.02 g/mol
LogP2.39
Rot. Bonds7

About N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride

N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride (PubChem CID 168876665) has the molecular formula C21H27ClN8O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
PubChem CID168876665
Molecular FormulaC21H27ClN8O2S
Molecular Weight491.02 g/mol
Exact Mass490.17
IUPAC NameN-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride
SMILESCc1cnc(Nc2ccc3c(c2)CCNC3)nc1NCc1nccnc1N(C)S(C)(=O)=O.Cl
InChIInChI=1S/C21H26N8O2S.ClH/c1-14-11-26-21(27-17-5-4-16-12-22-7-6-15(16)10-17)28-19(14)25-13-18-20(24-9-8-23-18)29(2)32(3,30)31;/h4-5,8-11,22H,6-7,12-13H2,1-3H3,(H2,25,26,27,28);1H
InChIKeyFZWVCAHSZNNKDS-UHFFFAOYSA-N
XLogP2.39
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
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-[[[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-[[[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-[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
2-N-(2,3-dihydro-1H-isoindol-5-yl)-4-N-methyl-4-N-[3-(methylsulfonylmethylamino)pyrazin-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 168876598
N-methyl-N-[4-methyl-3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11577243
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-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
4-N-[2-methoxy-3-(methylamino)propyl]-2-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165402295
5-bromo-4-N-pyrimidin-2-yl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 175357106
6-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 70864138

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride?
The IUPAC name of 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) is N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride is Cc1cnc(Nc2ccc3c(c2)CCNC3)nc1NCc1nccnc1N(C)S(C)(=O)=O.Cl.
What is the InChIKey of N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride?
The InChIKey is FZWVCAHSZNNKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S.ClH/c1-14-11-26-21(27-17-5-4-16-12-22-7-6-15(16)10-17)28-19(14)25-13-18-20(24-9-8-23-18)29(2)32(3,30)31;/h4-5,8-11,22H,6-7,12-13H2,1-3H3,(H2,25,26,27,28);1H.
What are the key properties of N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride?
N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride has a molecular weight of 491.02 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 168876665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).