N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide

C33H32N8O2 — CID 59381895

IUPACN-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc3ccccc23)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C33H32N8O2/c1-22-7-8-24(37-31(42)28-13-14-34-30-6-4-3-5-27(28)30)19-29(22)32(43)38-25-20-35-33(36-21-25)39-23-9-11-26(12-10-23)41-17-15-40(2)16-18-41/h3-14,19-21H,15-18H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyPPWWNXWTGOVTGW-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.33
Rot. Bonds7

About N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide

N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 59381895) has the molecular formula C33H32N8O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide
PubChem CID59381895
Molecular FormulaC33H32N8O2
Molecular Weight572.67 g/mol
Exact Mass572.26
IUPAC NameN-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc3ccccc23)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C33H32N8O2/c1-22-7-8-24(37-31(42)28-13-14-34-30-6-4-3-5-27(28)30)19-29(22)32(43)38-25-20-35-33(36-21-25)39-23-9-11-26(12-10-23)41-17-15-40(2)16-18-41/h3-14,19-21H,15-18H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
InChIKeyPPWWNXWTGOVTGW-UHFFFAOYSA-N
XLogP5.33
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.33
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

1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
CID 59381886
N-(4-bromo-3-methylphenyl)quinoline-4-carboxamide
CID 78911729
N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 24823740
2-methyl-5-(4-methyl-1,4-diazepan-1-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 176905271
2-methyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967927
N-(4-methyl-3-nitrophenyl)quinoline-4-carboxamide
CID 134008354
N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]quinoline-4-carboxamide
CID 167934524
4-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 109218895
N-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
CID 172718111
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 175467004

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide (CID 59381895) is N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide is Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.
What is the InChIKey of N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is PPWWNXWTGOVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O2/c1-22-7-8-24(37-31(42)28-13-14-34-30-6-4-3-5-27(28)30)19-29(22)32(43)38-25-20-35-33(36-21-25)39-23-9-11-26(12-10-23)41-17-15-40(2)16-18-41/h3-14,19-21H,15-18H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39).
What are the key properties of N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide?
N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 59381895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).