(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide

C27H28ClF2N5O2 — CID 51346888

About (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide (PubChem CID 51346888) has the molecular formula C27H28ClF2N5O2 and a molecular weight of 528.00 g/mol. Its IUPAC name is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
• PubChem CID: 51346888
• Molecular Formula: C27H28ClF2N5O2
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.19
• IUPAC Name: (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
• SMILES: Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C27H28ClF2N5O2/c1-18-22(15-24(30)27(36)31-9-12-35-10-2-3-11-35)26(33-17-32-18)34-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,2-3,9-12,16H2,1H3,(H,31,36)(H,32,33,34)/b24-15-
• InChIKey: YJEHFTZFENYBBO-IWIPYMOSSA-N
• XLogP: 5.42
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide (CID 51346888) is (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCCC1.

What is the InChIKey of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide?

The InChIKey is YJEHFTZFENYBBO-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28ClF2N5O2/c1-18-22(15-24(30)27(36)31-9-12-35-10-2-3-11-35)26(33-17-32-18)34-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,2-3,9-12,16H2,1H3,(H,31,36)(H,32,33,34)/b24-15-.

What are the key properties of (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide?

(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide has a molecular weight of 528.00 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 51346888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).