Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C₃₁H₃₆Cl₂FN₇O₃ — CID 151007860

About Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 151007860) has the molecular formula C₃₁H₃₆Cl₂FN₇O₃ and a molecular weight of 644.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 151007860
• Molecular Formula: C₃₁H₃₆Cl₂FN₇O₃
• Molecular Weight: 644.58 g/mol
• Exact Mass: 643.22
• IUPAC Name: tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)N1C=C(n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)C(Cl)=NC1
• InChI: InChI=1S/C31H36Cl2FN7O3/c1-17(2)38-15-24(26(33)35-16-38)41-28-21(12-22(32)25(36-28)20-10-8-9-11-23(20)34)27(37-29(41)42)39-13-19(4)40(14-18(39)3)30(43)44-31(5,6)7/h8-12,15,17-19H,13-14,16H2,1-7H3/t18-,19+/m0/s1
• InChIKey: LVLVXLAKLKYGJP-RBUKOAKNSA-N
• XLogP: 6.20
• TPSA: 96.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 151007860) is tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)N1C=C(n2c(=O)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)C(Cl)=NC1.

What is the InChIKey of Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is LVLVXLAKLKYGJP-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H36Cl2FN7O3/c1-17(2)38-15-24(26(33)35-16-38)41-28-21(12-22(32)25(36-28)20-10-8-9-11-23(20)34)27(37-29(41)42)39-13-19(4)40(14-18(39)3)30(43)44-31(5,6)7/h8-12,15,17-19H,13-14,16H2,1-7H3/t18-,19+/m0/s1.

What are the key properties of Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 644.58 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,5S)-4-[6-chloro-1-(4-chloro-1-propan-2-yl-2H-pyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 151007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151007860 — identifiers, structure, computed properties (public domain)

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