2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H42FN9O2 — CID 166818581

About 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818581) has the molecular formula C32H42FN9O2 and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818581
• Molecular Formula: C32H42FN9O2
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.34
• IUPAC Name: 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ncc(F)c4c2N(C)CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H42FN9O2/c1-4-28(43)42-17-16-41(19-22(42)11-12-34)30-25-10-7-15-40(31-29-24(26(33)18-35-31)9-6-14-39(29)3)20-27(25)36-32(37-30)44-21-23-8-5-13-38(23)2/h4,18,22-23H,1,5-11,13-17,19-21H2,2-3H3/t22-,23-/m0/s1
• InChIKey: KLLOBGNBEWJTQY-GOTSBHOMSA-N
• XLogP: 2.94
• TPSA: 104.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818581) is 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ncc(F)c4c2N(C)CCC4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KLLOBGNBEWJTQY-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H42FN9O2/c1-4-28(43)42-17-16-41(19-22(42)11-12-34)30-25-10-7-15-40(31-29-24(26(33)18-35-31)9-6-14-39(29)3)20-27(25)36-32(37-30)44-21-23-8-5-13-38(23)2/h4,18,22-23H,1,5-11,13-17,19-21H2,2-3H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 603.75 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(5-fluoro-1-methyl-3,4-dihydro-2H-1,7-naphthyridin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).