4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C24H29N7O2 — CID 44536053

IUPAC4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1OC
InChIInChI=1S/C24H29N7O2/c1-25-23(32)19-16-26-24(29-22(19)28-20-6-4-5-7-21(20)33-3)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h4-11,16H,12-15H2,1-3H3,(H,25,32)(H2,26,27,28,29)
InChIKeyVOVVVIRLWURODT-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.08
Rot. Bonds7

About 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44536053) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44536053
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1OC
InChIInChI=1S/C24H29N7O2/c1-25-23(32)19-16-26-24(29-22(19)28-20-6-4-5-7-21(20)33-3)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h4-11,16H,12-15H2,1-3H3,(H,25,32)(H2,26,27,28,29)
InChIKeyVOVVVIRLWURODT-UHFFFAOYSA-N
XLogP3.08
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 25122370
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415521
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 167578919
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 154573782

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44536053) is 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1OC.
What is the InChIKey of 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is VOVVVIRLWURODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-25-23(32)19-16-26-24(29-22(19)28-20-6-4-5-7-21(20)33-3)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h4-11,16H,12-15H2,1-3H3,(H,25,32)(H2,26,27,28,29).
What are the key properties of 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44536053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).