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

C29H29Cl2F3N6O — CID 163555989

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163555989) has the molecular formula C29H29Cl2F3N6O and a molecular weight of 605.49 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163555989
• Molecular Formula: C29H29Cl2F3N6O
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.17
• IUPAC Name: 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-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(N2C[C@H](C)C[C@H](C)C2)c2cc(F)c(-c3c(N)c(Cl)c(F)c(Cl)c3F)nc21
• InChI: InChI=1S/C29H29Cl2F3N6O/c1-12(2)24-26(15(5)6-7-36-24)40-28-16(27(38-29(40)41)39-10-13(3)8-14(4)11-39)9-17(32)25(37-28)18-21(33)19(30)22(34)20(31)23(18)35/h6-7,9,12-14H,8,10-11,35H2,1-5H3/t13-,14+
• InChIKey: LMDFPIGBBLVZLD-OKILXGFUSA-N
• XLogP: 7.06
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 163555989) is 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-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-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-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(N2C[C@H](C)C[C@H](C)C2)c2cc(F)c(-c3c(N)c(Cl)c(F)c(Cl)c3F)nc21.

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

The InChIKey is LMDFPIGBBLVZLD-OKILXGFUSA-N. The full InChI is InChI=1S/C29H29Cl2F3N6O/c1-12(2)24-26(15(5)6-7-36-24)40-28-16(27(38-29(40)41)39-10-13(3)8-14(4)11-39)9-17(32)25(37-28)18-21(33)19(30)22(34)20(31)23(18)35/h6-7,9,12-14H,8,10-11,35H2,1-5H3/t13-,14+.

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

7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 605.49 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163555989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).