4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C23H27N7O — CID 44561473

IUPAC4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C23H27N7O/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-23-26-16-20(21(24)31)22(28-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyGDAUEJFGAQIIKN-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.68
Rot. Bonds7

About 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44561473) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44561473
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C23H27N7O/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-23-26-16-20(21(24)31)22(28-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyGDAUEJFGAQIIKN-UHFFFAOYSA-N
XLogP2.68
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.68
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

Ricolinostat
CID 53340666
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Prt-060318
CID 11493841
Cerdulatinib
CID 44595079
Jnk-IN-7
CID 57340685
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
2-((4-(4-Hydroxypiperidin-1-Yl)phenyl)amino)-5,11-Dimethyl-5h-Benzo[e]pyrimido [5,4-B][1,4]diazepin-6(11h)-One
CID 54592204
Narazaciclib
CID 56649281
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 16059729
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

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44561473) is 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CN1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is GDAUEJFGAQIIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)27-23-26-16-20(21(24)31)22(28-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,31)(H2,25,26,27,28).
What are the key properties of 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).