6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C33H31F2N7O3 — CID 164811516

About 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811516) has the molecular formula C33H31F2N7O3 and a molecular weight of 611.65 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811516
• Molecular Formula: C33H31F2N7O3
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.25
• IUPAC Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: [C-]#[N+]C1(C2CN(c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)CCN2C(=O)C=C)CC1
• InChI: InChI=1S/C33H31F2N7O3/c1-6-25(44)41-15-14-40(17-24(41)33(36-5)11-12-33)30-20-16-22(35)28(26-21(34)8-7-9-23(26)43)38-31(20)42(32(45)39-30)29-19(4)10-13-37-27(29)18(2)3/h6-10,13,16,18,24,43H,1,11-12,14-15,17H2,2-4H3
• InChIKey: FHKPHLJSKZATGW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 108.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164811516) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is [C-]#[N+]C1(C2CN(c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)CCN2C(=O)C=C)CC1.

What is the InChIKey of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is FHKPHLJSKZATGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O3/c1-6-25(44)41-15-14-40(17-24(41)33(36-5)11-12-33)30-20-16-22(35)28(26-21(34)8-7-9-23(26)43)38-31(20)42(32(45)39-30)29-19(4)10-13-37-27(29)18(2)3/h6-10,13,16,18,24,43H,1,11-12,14-15,17H2,2-4H3.

What are the key properties of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 611.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).