N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C30H34N6O4 — CID 90519659

IUPACN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)NCCNC(=O)c4ccc(NC(=O)C5CC5)cc4)CC3)ncn2)cc1
InChIInChI=1S/C30H34N6O4/c1-40-25-10-6-20(7-11-25)26-18-27(34-19-33-26)36-16-12-23(13-17-36)29(38)32-15-14-31-28(37)21-4-8-24(9-5-21)35-30(39)22-2-3-22/h4-11,18-19,22-23H,2-3,12-17H2,1H3,(H,31,37)(H,32,38)(H,35,39)
InChIKeyVYUWPFUQURXGPC-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.26
Rot. Bonds10

About N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90519659) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90519659
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC NameN-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(C(=O)NCCNC(=O)c4ccc(NC(=O)C5CC5)cc4)CC3)ncn2)cc1
InChIInChI=1S/C30H34N6O4/c1-40-25-10-6-20(7-11-25)26-18-27(34-19-33-26)36-16-12-23(13-17-36)29(38)32-15-14-31-28(37)21-4-8-24(9-5-21)35-30(39)22-2-3-22/h4-11,18-19,22-23H,2-3,12-17H2,1H3,(H,31,37)(H,32,38)(H,35,39)
InChIKeyVYUWPFUQURXGPC-UHFFFAOYSA-N
XLogP3.26
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]piperidine-4-carboxamide
CID 90519662
ethyl 4-[[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]benzoate
CID 90519480
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 53061970
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 90519570
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519401
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 90519423
N-[2-(cyclohexen-1-yl)ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90519676
N-(3,5-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062028
N-(3-methoxyphenyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062144
N-phenyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062015
1-(cyclopropanecarbonyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55880213
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53061964

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90519659) is N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(-c2cc(N3CCC(C(=O)NCCNC(=O)c4ccc(NC(=O)C5CC5)cc4)CC3)ncn2)cc1.
What is the InChIKey of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is VYUWPFUQURXGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-40-25-10-6-20(7-11-25)26-18-27(34-19-33-26)36-16-12-23(13-17-36)29(38)32-15-14-31-28(37)21-4-8-24(9-5-21)35-30(39)22-2-3-22/h4-11,18-19,22-23H,2-3,12-17H2,1H3,(H,31,37)(H,32,38)(H,35,39).
What are the key properties of N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).