2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C28H23F2N7O5S — CID 156775556

About 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156775556) has the molecular formula C28H23F2N7O5S and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156775556
• Molecular Formula: C28H23F2N7O5S
• Molecular Weight: 607.60 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3cccnc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1CC#N
• InChI: InChI=1S/C28H23F2N7O5S/c1-3-22(39)36-13-12-35(15-16(36)9-10-31)25-17-14-19(30)24(23-18(29)6-4-8-21(23)38)33-26(17)37(28(40)34-25)20-7-5-11-32-27(20)43(2,41)42/h3-8,11,14,16,38H,1,9,12-13,15H2,2H3
• InChIKey: PQGHOOYKOJXTCZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 162.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156775556) is 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n(-c3cccnc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1CC#N.

What is the InChIKey of 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is PQGHOOYKOJXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O5S/c1-3-22(39)36-13-12-35(15-16(36)9-10-31)25-17-14-19(30)24(23-18(29)6-4-8-21(23)38)33-26(17)37(28(40)34-25)20-7-5-11-32-27(20)43(2,41)42/h3-8,11,14,16,38H,1,9,12-13,15H2,2H3.

What are the key properties of 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 607.60 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156775556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).