1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C29H29ClF2N6O2 — CID 146254578

About 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146254578) has the molecular formula C29H29ClF2N6O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146254578
• Molecular Formula: C29H29ClF2N6O2
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.20
• IUPAC Name: 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NC(O)N(c3ccccc3C(C)C)c3nc(-c4ncc(F)cc4F)c(Cl)cc32)[C@@H](C)C1
• InChI: InChI=1S/C29H29ClF2N6O2/c1-5-24(39)36-10-11-37(17(4)15-36)27-20-13-21(30)25(26-22(32)12-18(31)14-33-26)34-28(20)38(29(40)35-27)23-9-7-6-8-19(23)16(2)3/h5-9,12-14,16-17,29,40H,1,10-11,15H2,2-4H3/t17-,29?/m0/s1
• InChIKey: FTTRBKBNGBUVIT-PLKGVSPESA-N
• XLogP: 5.09
• TPSA: 85.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146254578) is 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(O)N(c3ccccc3C(C)C)c3nc(-c4ncc(F)cc4F)c(Cl)cc32)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FTTRBKBNGBUVIT-PLKGVSPESA-N. The full InChI is InChI=1S/C29H29ClF2N6O2/c1-5-24(39)36-10-11-37(17(4)15-36)27-20-13-21(30)25(26-22(32)12-18(31)14-33-26)34-28(20)38(29(40)35-27)23-9-7-6-8-19(23)16(2)3/h5-9,12-14,16-17,29,40H,1,10-11,15H2,2-4H3/t17-,29?/m0/s1.

What are the key properties of 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 567.04 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[6-chloro-7-(3,5-difluoro-2-pyridinyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146254578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).