N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide

C32H40F3N5O2 — CID 145240530

About N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide

N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide (PubChem CID 145240530) has the molecular formula C32H40F3N5O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide
• PubChem CID: 145240530
• Molecular Formula: C32H40F3N5O2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide
• SMILES: C=C(/C=C(\OC)C1(C(C)(F)F)CC1)NC(=O)Cc1ccc(-c2cnc(N/C(=C/C(=C)C(C)(C)C)N(C)C)nc2)cc1F
• InChI: InChI=1S/C32H40F3N5O2/c1-20(30(3,4)5)14-27(40(7)8)39-29-36-18-24(19-37-29)22-10-11-23(25(33)16-22)17-28(41)38-21(2)15-26(42-9)32(12-13-32)31(6,34)35/h10-11,14-16,18-19H,1-2,12-13,17H2,3-9H3,(H,38,41)(H,36,37,39)/b26-15-,27-14-
• InChIKey: HPWCNTCKEMSLFV-MTIQHSEJSA-N
• XLogP: 6.84
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide?

The IUPAC name of N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide (CID 145240530) is N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide is C=C(/C=C(\OC)C1(C(C)(F)F)CC1)NC(=O)Cc1ccc(-c2cnc(N/C(=C/C(=C)C(C)(C)C)N(C)C)nc2)cc1F.

What is the InChIKey of N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide?

The InChIKey is HPWCNTCKEMSLFV-MTIQHSEJSA-N. The full InChI is InChI=1S/C32H40F3N5O2/c1-20(30(3,4)5)14-27(40(7)8)39-29-36-18-24(19-37-29)22-10-11-23(25(33)16-22)17-28(41)38-21(2)15-26(42-9)32(12-13-32)31(6,34)35/h10-11,14-16,18-19H,1-2,12-13,17H2,3-9H3,(H,38,41)(H,36,37,39)/b26-15-,27-14-.

What are the key properties of N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide?

N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide has a molecular weight of 583.70 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 145240530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).