(1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine

C31H37F2N5 — CID 145087148

About (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine

(1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine (PubChem CID 145087148) has the molecular formula C31H37F2N5 and a molecular weight of 517.67 g/mol. Its IUPAC name is (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine.

Molecular Properties

• Compound Name: (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine
• PubChem CID: 145087148
• Molecular Formula: C31H37F2N5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.30
• IUPAC Name: (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine
• SMILES: C#CN(C)/C=C(\C=C)c1cccc(-c2ncc(C(/C=N\C)=C/CCC)c(C3CCC(F)(F)C[C@@H](N)C3)n2)c1
• InChI: InChI=1S/C31H37F2N5/c1-6-9-11-26(19-35-4)28-20-36-30(37-29(28)24-14-15-31(32,33)18-27(34)17-24)25-13-10-12-23(16-25)22(7-2)21-38(5)8-3/h3,7,10-13,16,19-21,24,27H,2,6,9,14-15,17-18,34H2,1,4-5H3/b22-21+,26-11+,35-19-/t24?,27-/m0/s1
• InChIKey: KESPXJWRDLKBDP-BOSQJWRQSA-N
• XLogP: 6.70
• TPSA: 67.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine?

The IUPAC name of (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine (CID 145087148) is (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine.

What is the SMILES notation for (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine?

The canonical SMILES for (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine is C#CN(C)/C=C(\C=C)c1cccc(-c2ncc(C(/C=N\C)=C/CCC)c(C3CCC(F)(F)C[C@@H](N)C3)n2)c1.

What is the InChIKey of (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine?

The InChIKey is KESPXJWRDLKBDP-BOSQJWRQSA-N. The full InChI is InChI=1S/C31H37F2N5/c1-6-9-11-26(19-35-4)28-20-36-30(37-29(28)24-14-15-31(32,33)18-27(34)17-24)25-13-10-12-23(16-25)22(7-2)21-38(5)8-3/h3,7,10-13,16,19-21,24,27H,2,6,9,14-15,17-18,34H2,1,4-5H3/b22-21+,26-11+,35-19-/t24?,27-/m0/s1.

What are the key properties of (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine?

(1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine has a molecular weight of 517.67 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6-[2-[3-[(1E)-1-[ethynyl(methyl)amino]buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminohex-2-en-2-yl]pyrimidin-4-yl]-3,3-difluorocycloheptan-1-amine is sourced from PubChem (CID 145087148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).