benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate

C36H41FN10O4 — CID 69097937

About benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate

benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 69097937) has the molecular formula C36H41FN10O4 and a molecular weight of 696.79 g/mol. Its IUPAC name is benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 69097937
• Molecular Formula: C36H41FN10O4
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.33
• IUPAC Name: benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate
• SMILES: Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3CCN3CCN(C(=O)OCc4ccccc4)CC3)c2)cc2cnc(N)nc21
• InChI: InChI=1S/C36H41FN10O4/c1-36(2,3)29-20-30(47(43-29)17-14-45-12-15-46(16-13-45)35(50)51-22-23-8-6-5-7-9-23)41-34(49)40-28-19-24(10-11-27(28)37)26-18-25-21-39-33(38)42-31(25)44(4)32(26)48/h5-11,18-21H,12-17,22H2,1-4H3,(H2,38,39,42)(H2,40,41,49)
• InChIKey: XYUGKPRRGYJSNJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 165.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 69097937) is benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate is Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3CCN3CCN(C(=O)OCc4ccccc4)CC3)c2)cc2cnc(N)nc21.

What is the InChIKey of benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is XYUGKPRRGYJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN10O4/c1-36(2,3)29-20-30(47(43-29)17-14-45-12-15-46(16-13-45)35(50)51-22-23-8-6-5-7-9-23)41-34(49)40-28-19-24(10-11-27(28)37)26-18-25-21-39-33(38)42-31(25)44(4)32(26)48/h5-11,18-21H,12-17,22H2,1-4H3,(H2,38,39,42)(H2,40,41,49).

What are the key properties of benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate?

benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 696.79 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[5-[[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]carbamoylamino]-3-tert-butylpyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 69097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).