7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

C34H35ClFN7O4S — CID 167318065

About 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (PubChem CID 167318065) has the molecular formula C34H35ClFN7O4S and a molecular weight of 692.22 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• PubChem CID: 167318065
• Molecular Formula: C34H35ClFN7O4S
• Molecular Weight: 692.22 g/mol
• Exact Mass: 691.21
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2c(S(C)(=O)=O)c(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H35ClFN7O4S/c1-5-25(44)41-14-18(3)42(15-17(41)2)30-21-13-22(35)29(26-23(36)7-6-8-24(26)37)40-33(21)43(34(45)32(30)48(4,46)47)31-27(19-9-10-19)38-16-39-28(31)20-11-12-20/h5-8,13,16-20H,1,9-12,14-15,37H2,2-4H3/t17-,18+/m1/s1
• InChIKey: QZYNVELQGRUCJE-MSOLQXFVSA-N
• XLogP: 4.99
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.22
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (CID 167318065) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is C=CC(=O)N1C[C@H](C)N(c2c(S(C)(=O)=O)c(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The InChIKey is QZYNVELQGRUCJE-MSOLQXFVSA-N. The full InChI is InChI=1S/C34H35ClFN7O4S/c1-5-25(44)41-14-18(3)42(15-17(41)2)30-21-13-22(35)29(26-23(36)7-6-8-24(26)37)40-33(21)43(34(45)32(30)48(4,46)47)31-27(19-9-10-19)38-16-39-28(31)20-11-12-20/h5-8,13,16-20H,1,9-12,14-15,37H2,2-4H3/t17-,18+/m1/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one has a molecular weight of 692.22 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).