N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride

C19H28ClN7O — CID 44526823

IUPACN-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1NC.Cl
InChIInChI=1S/C19H27N7O.ClH/c1-13-11-14(5-6-16(13)26-9-7-25(4)8-10-26)23-19-22-12-15(18(27)21-3)17(20-2)24-19;/h5-6,11-12H,7-10H2,1-4H3,(H,21,27)(H2,20,22,23,24);1H
InChIKeyHYZPZCINANGVOT-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.10
Rot. Bonds5

About N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride

N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride (PubChem CID 44526823) has the molecular formula C19H28ClN7O and a molecular weight of 405.93 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
PubChem CID44526823
Molecular FormulaC19H28ClN7O
Molecular Weight405.93 g/mol
Exact Mass405.20
IUPAC NameN-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1NC.Cl
InChIInChI=1S/C19H27N7O.ClH/c1-13-11-14(5-6-16(13)26-9-7-25(4)8-10-26)23-19-22-12-15(18(27)21-3)17(20-2)24-19;/h5-6,11-12H,7-10H2,1-4H3,(H,21,27)(H2,20,22,23,24);1H
InChIKeyHYZPZCINANGVOT-UHFFFAOYSA-N
XLogP2.10
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Cenisertib
CID 11569967
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Prt-060318
CID 11493841
Cerdulatinib
CID 44595079
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
Narazaciclib
CID 56649281
2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108889
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride (CID 44526823) is N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride is CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1NC.Cl.
What is the InChIKey of N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is HYZPZCINANGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.ClH/c1-13-11-14(5-6-16(13)26-9-7-25(4)8-10-26)23-19-22-12-15(18(27)21-3)17(20-2)24-19;/h5-6,11-12H,7-10H2,1-4H3,(H,21,27)(H2,20,22,23,24);1H.
What are the key properties of N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride?
N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 44526823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).