N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C27H26ClFN8O — CID 143471319

About N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 143471319) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 g/mol. Its IUPAC name is N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 143471319
• Molecular Formula: C27H26ClFN8O
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: CC1=CC(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)C(Cl)=CC(c2cccnc2)=C1
• InChI: InChI=1S/C27H26ClFN8O/c1-18-11-20(19-3-2-6-30-14-19)13-23(28)25(12-18)34-22-5-4-21(31-15-22)16-33-36-27-32-17-24(29)26(35-27)37-7-9-38-10-8-37/h2-6,11-17,25,34H,7-10H2,1H3,(H,32,35,36)/b33-16+
• InChIKey: YKXNXNNFCIRSEW-MHDJOFBISA-N
• XLogP: 4.64
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 143471319) is N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CC1=CC(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)C(Cl)=CC(c2cccnc2)=C1.

What is the InChIKey of N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is YKXNXNNFCIRSEW-MHDJOFBISA-N. The full InChI is InChI=1S/C27H26ClFN8O/c1-18-11-20(19-3-2-6-30-14-19)13-23(28)25(12-18)34-22-5-4-21(31-15-22)16-33-36-27-32-17-24(29)26(35-27)37-7-9-38-10-8-37/h2-6,11-17,25,34H,7-10H2,1H3,(H,32,35,36)/b33-16+.

What are the key properties of N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 533.01 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[(2-chloro-6-methyl-4-pyridin-3-ylcyclohepta-2,4,6-trien-1-yl)amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 143471319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).