2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C33H41FN6O2 — CID 162382783

About 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162382783) has the molecular formula C33H41FN6O2 and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162382783
• Molecular Formula: C33H41FN6O2
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)CC3)[C@@H](C)C1
• InChI: InChI=1S/C33H41FN6O2/c1-22-8-5-9-25-10-6-12-29(30(22)25)38-16-13-27-28(14-17-38)35-33(42-21-26-11-7-15-37(26)4)36-31(27)40-19-18-39(20-23(40)2)32(41)24(3)34/h5-6,8-10,12,23,26H,3,7,11,13-21H2,1-2,4H3/t23-,26?/m0/s1
• InChIKey: GWIDYOHGVCPPOH-ZZHFZYNASA-N
• XLogP: 4.54
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 162382783) is 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)CC3)[C@@H](C)C1.

What is the InChIKey of 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is GWIDYOHGVCPPOH-ZZHFZYNASA-N. The full InChI is InChI=1S/C33H41FN6O2/c1-22-8-5-9-25-10-6-12-29(30(22)25)38-16-13-27-28(14-17-38)35-33(42-21-26-11-7-15-37(26)4)36-31(27)40-19-18-39(20-23(40)2)32(41)24(3)34/h5-6,8-10,12,23,26H,3,7,11,13-21H2,1-2,4H3/t23-,26?/m0/s1.

What are the key properties of 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.73 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).