7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C84H81F15N18O3 — CID 164969937

About 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164969937) has the molecular formula C84H81F15N18O3 and a molecular weight of 1675.66 g/mol. Its IUPAC name is 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164969937
• Molecular Formula: C84H81F15N18O3
• Molecular Weight: 1675.66 g/mol
• Exact Mass: 1674.65
• IUPAC Name: 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21
• InChI: InChI=1S/3C28H27F5N6O/c3*1-12(2)23-25(13(3)8-9-35-23)39-27-15(26(37-28(39)40)38-10-6-5-7-14(38)4)11-16(29)24(36-27)17-18(30)19(31)20(32)21(33)22(17)34/h3*8-9,11-12,14H,5-7,10,34H2,1-4H3/t3*14-/m000/s1
• InChIKey: CZGYYLKYTOMACI-AEWSNTRRSA-N
• XLogP: 17.79
• TPSA: 269.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.66
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164969937) is 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(F)c(F)c(F)c3F)nc21.

What is the InChIKey of 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is CZGYYLKYTOMACI-AEWSNTRRSA-N. The full InChI is InChI=1S/3C28H27F5N6O/c3*1-12(2)23-25(13(3)8-9-35-23)39-27-15(26(37-28(39)40)38-10-6-5-7-14(38)4)11-16(29)24(36-27)17-18(30)19(31)20(32)21(33)22(17)34/h3*8-9,11-12,14H,5-7,10,34H2,1-4H3/t3*14-/m000/s1.

What are the key properties of 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1675.66 g/mol, XLogP of 17.79, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164969937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).