tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C34H39FN8O3 — CID 164523666

About tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 164523666) has the molecular formula C34H39FN8O3 and a molecular weight of 626.74 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 164523666
• Molecular Formula: C34H39FN8O3
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.31
• IUPAC Name: tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C#N)c(-c3cccc(F)c3N)nc21
• InChI: InChI=1S/C34H39FN8O3/c1-18(2)27-29(19(3)12-13-38-27)43-31-24(14-22(15-36)28(39-31)23-10-9-11-25(35)26(23)37)30(40-32(43)44)41-16-21(5)42(17-20(41)4)33(45)46-34(6,7)8/h9-14,18,20-21H,16-17,37H2,1-8H3/t20-,21+/m0/s1
• InChIKey: YTJMDIUBCRNFBM-LEWJYISDSA-N
• XLogP: 5.70
• TPSA: 143.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 164523666) is tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C#N)c(-c3cccc(F)c3N)nc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is YTJMDIUBCRNFBM-LEWJYISDSA-N. The full InChI is InChI=1S/C34H39FN8O3/c1-18(2)27-29(19(3)12-13-38-27)43-31-24(14-22(15-36)28(39-31)23-10-9-11-25(35)26(23)37)30(40-32(43)44)41-16-21(5)42(17-20(41)4)33(45)46-34(6,7)8/h9-14,18,20-21H,16-17,37H2,1-8H3/t20-,21+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 626.74 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164523666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).