2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C29H35F4N7O3 — CID 162622995

About 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 162622995) has the molecular formula C29H35F4N7O3 and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 162622995
• Molecular Formula: C29H35F4N7O3
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.27
• IUPAC Name: 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(C4=C(O)C=CC(C)C4F)c(C(F)(F)F)cc23)CC1
• InChI: InChI=1S/C29H35F4N7O3/c1-5-22(42)37-10-12-38(13-11-37)26-19-14-21(29(31,32)33)40(25-20(41)9-8-17(4)23(25)30)27(43)24(19)34-28(35-26)39-15-18(16-39)36(6-2)7-3/h5,8-9,14,17-18,23,41H,1,6-7,10-13,15-16H2,2-4H3
• InChIKey: LHCPGFDPHLIOTC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 162622995) is 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(C4=C(O)C=CC(C)C4F)c(C(F)(F)F)cc23)CC1.

What is the InChIKey of 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is LHCPGFDPHLIOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N7O3/c1-5-22(42)37-10-12-38(13-11-37)26-19-14-21(29(31,32)33)40(25-20(41)9-8-17(4)23(25)30)27(43)24(19)34-28(35-26)39-15-18(16-39)36(6-2)7-3/h5,8-9,14,17-18,23,41H,1,6-7,10-13,15-16H2,2-4H3.

What are the key properties of 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 605.64 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)azetidin-1-yl]-7-(6-fluoro-2-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 162622995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).