1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide

C27H32ClN7O4 — CID 164609915

IUPAC1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIInChI=1S/C27H32ClN7O4/c1-29-26(37)21-5-2-3-6-23(21)32-24-22(28)17-30-27(33-24)31-19-7-9-20(10-8-19)39-16-4-13-35-14-11-18(12-15-35)25(36)34-38/h2-3,5-10,17-18,38H,4,11-16H2,1H3,(H,29,37)(H,34,36)(H2,30,31,32,33)
InChIKeyINKXJEPQZWCHCF-UHFFFAOYSA-N
MW554.05 g/mol
LogP3.96
Rot. Bonds11

About 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide

1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 164609915) has the molecular formula C27H32ClN7O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide
PubChem CID164609915
Molecular FormulaC27H32ClN7O4
Molecular Weight554.05 g/mol
Exact Mass553.22
IUPAC Name1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIInChI=1S/C27H32ClN7O4/c1-29-26(37)21-5-2-3-6-23(21)32-24-22(28)17-30-27(33-24)31-19-7-9-20(10-8-19)39-16-4-13-35-14-11-18(12-15-35)25(36)34-38/h2-3,5-10,17-18,38H,4,11-16H2,1H3,(H,29,37)(H,34,36)(H2,30,31,32,33)
InChIKeyINKXJEPQZWCHCF-UHFFFAOYSA-N
XLogP3.96
TPSA140.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide (CID 164609915) is 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCC(C(=O)NO)CC3)cc2)ncc1Cl.
What is the InChIKey of 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide?
The InChIKey is INKXJEPQZWCHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4/c1-29-26(37)21-5-2-3-6-23(21)32-24-22(28)17-30-27(33-24)31-19-7-9-20(10-8-19)39-16-4-13-35-14-11-18(12-15-35)25(36)34-38/h2-3,5-10,17-18,38H,4,11-16H2,1H3,(H,29,37)(H,34,36)(H2,30,31,32,33).
What are the key properties of 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide?
1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 164609915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).