N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide

C29H29F2N5O2 — CID 144952980

About N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide

N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide (PubChem CID 144952980) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide
• PubChem CID: 144952980
• Molecular Formula: C29H29F2N5O2
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCC(CC2CCN=C(c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H29F2N5O2/c1-2-25(37)36-20-7-6-17(13-20)12-18-10-11-33-28(26-27(18)34-16-35-29(26)32)23-9-8-22(15-24(23)31)38-21-5-3-4-19(30)14-21/h2-5,8-9,14-18,20H,1,6-7,10-13H2,(H,36,37)(H2,32,34,35)/t17?,18?,20-/m0/s1
• InChIKey: QJCIOVVQQQTRAW-QLOJAFMTSA-N
• XLogP: 5.32
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.32
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 N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide (CID 144952980) is N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC(CC2CCN=C(c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide?

The InChIKey is QJCIOVVQQQTRAW-QLOJAFMTSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-2-25(37)36-20-7-6-17(13-20)12-18-10-11-33-28(26-27(18)34-16-35-29(26)32)23-9-8-22(15-24(23)31)38-21-5-3-4-19(30)14-21/h2-5,8-9,14-18,20H,1,6-7,10-13H2,(H,36,37)(H2,32,34,35)/t17?,18?,20-/m0/s1.

What are the key properties of N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide?

N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide has a molecular weight of 517.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[[4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-8,9-dihydro-7H-pyrimido[5,4-c]azepin-9-yl]methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 144952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).