4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

C22H25N7O — CID 23071563

IUPAC4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H25N7O/c23-20(30)19-15-26-22(28-21(19)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-24-11-13-29/h1-9,15,24H,10-14H2,(H2,23,30)(H2,25,26,27,28)
InChIKeyRHKYFPVRIFLNNX-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.34
Rot. Bonds7

About 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide

4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 23071563) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID23071563
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C22H25N7O/c23-20(30)19-15-26-22(28-21(19)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-24-11-13-29/h1-9,15,24H,10-14H2,(H2,23,30)(H2,25,26,27,28)
InChIKeyRHKYFPVRIFLNNX-UHFFFAOYSA-N
XLogP2.34
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.34
H-Bond Donors ≤ 54
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

Mocetinostat
CID 9865515
Ricolinostat
CID 53340666
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Prt-060318
CID 11493841
Cerdulatinib
CID 44595079
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-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
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

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide (CID 23071563) is 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is RHKYFPVRIFLNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c23-20(30)19-15-26-22(28-21(19)25-14-16-4-2-1-3-5-16)27-17-6-8-18(9-7-17)29-12-10-24-11-13-29/h1-9,15,24H,10-14H2,(H2,23,30)(H2,25,26,27,28).
What are the key properties of 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide?
4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 23071563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).