7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one)

C84H81Cl5F10N18O3 — CID 165027171

About 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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 165027171) has the molecular formula C84H81Cl5F10N18O3 and a molecular weight of 1757.94 g/mol. Its IUPAC name is 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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: 165027171
• Molecular Formula: C84H81Cl5F10N18O3
• Molecular Weight: 1757.94 g/mol
• Exact Mass: 1754.50
• IUPAC Name: 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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(Cl)c(F)c(Cl)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(Cl)c(F)c(Cl)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(Cl)c(F)c(F)c3F)nc21
• InChI: InChI=1S/2C28H27Cl2F3N6O.C28H27ClF4N6O/c2*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(31)24(36-27)17-20(32)18(29)21(33)19(30)22(17)34;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(30)24(36-27)17-19(31)21(33)20(32)18(29)22(17)34/h3*8-9,11-12,14H,5-7,10,34H2,1-4H3/t3*14-/m000/s1
• InChIKey: MBPMFGTWMZKIJS-AEWSNTRRSA-N
• XLogP: 20.36
• 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	1757.94
LogP ≤ 5	20.36
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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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 165027171) is 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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(Cl)c(F)c(Cl)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(Cl)c(F)c(Cl)c3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCC[C@@H]2C)c2cc(F)c(-c3c(N)c(Cl)c(F)c(F)c3F)nc21.

What is the InChIKey of 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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 MBPMFGTWMZKIJS-AEWSNTRRSA-N. The full InChI is InChI=1S/2C28H27Cl2F3N6O.C28H27ClF4N6O/c2*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(31)24(36-27)17-20(32)18(29)21(33)19(30)22(17)34;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(30)24(36-27)17-19(31)21(33)20(32)18(29)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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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 1757.94 g/mol, XLogP of 20.36, 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-chloro-4,5,6-trifluorophenyl)-6-fluoro-4-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;bis(7-(2-amino-3,5-dichloro-4,6-difluorophenyl)-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 165027171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).