(4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide

C27H25ClFN5O4 — CID 24968145

About (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide

(4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide (PubChem CID 24968145) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide
• PubChem CID: 24968145
• Molecular Formula: C27H25ClFN5O4
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide
• SMILES: CC(C)NC(=O)[C@@H]1OCO[C@H]1CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C27H25ClFN5O4/c1-15(2)32-25(35)23-22(37-14-38-23)13-31-27-30-12-16-11-20(19-5-3-4-6-21(19)28)26(36)34(24(16)33-27)18-9-7-17(29)8-10-18/h3-12,15,22-23H,13-14H2,1-2H3,(H,32,35)(H,30,31,33)/t22-,23+/m0/s1
• InChIKey: GNPLTQHBCIVNQF-XZOQPEGZSA-N
• XLogP: 3.92
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide?

The IUPAC name of (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide (CID 24968145) is (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide.

What is the SMILES notation for (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide?

The canonical SMILES for (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide is CC(C)NC(=O)[C@@H]1OCO[C@H]1CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1.

What is the InChIKey of (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide?

The InChIKey is GNPLTQHBCIVNQF-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c1-15(2)32-25(35)23-22(37-14-38-23)13-31-27-30-12-16-11-20(19-5-3-4-6-21(19)28)26(36)34(24(16)33-27)18-9-7-17(29)8-10-18/h3-12,15,22-23H,13-14H2,1-2H3,(H,32,35)(H,30,31,33)/t22-,23+/m0/s1.

What are the key properties of (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide?

(4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide has a molecular weight of 537.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 24968145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).