7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one

C27H27Cl2F3N6O — CID 164957024

About 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one

7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 164957024) has the molecular formula C27H27Cl2F3N6O and a molecular weight of 579.45 g/mol. Its IUPAC name is 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164957024
• Molecular Formula: C27H27Cl2F3N6O
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.16
• IUPAC Name: 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCCC2)c2cc(F)c(C3=C(Cl)C(N)C(F)C(F)=C3Cl)nc21
• InChI: InChI=1S/C27H27Cl2F3N6O/c1-12(2)22-24(13(3)7-8-34-22)38-26-14(25(36-27(38)39)37-9-5-4-6-10-37)11-15(30)23(35-26)16-17(28)19(31)20(32)21(33)18(16)29/h7-8,11-12,20-21H,4-6,9-10,33H2,1-3H3
• InChIKey: KZSAVYFWJDUBKV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one (CID 164957024) is 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCCCC2)c2cc(F)c(C3=C(Cl)C(N)C(F)C(F)=C3Cl)nc21.

What is the InChIKey of 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one?

The InChIKey is KZSAVYFWJDUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F3N6O/c1-12(2)22-24(13(3)7-8-34-22)38-26-14(25(36-27(38)39)37-9-5-4-6-10-37)11-15(30)23(35-26)16-17(28)19(31)20(32)21(33)18(16)29/h7-8,11-12,20-21H,4-6,9-10,33H2,1-3H3.

What are the key properties of 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one?

7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 579.45 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-2,6-dichloro-4,5-difluorocyclohexa-1,5-dien-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164957024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).