tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C32H33N7O3 — CID 155572174

About tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 155572174) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 155572174
• Molecular Formula: C32H33N7O3
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.26
• IUPAC Name: tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCc6ccccc65)c4n3)cc2)CC1
• InChI: InChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)38-16-14-37(15-17-38)25-11-9-24(10-12-25)35-30-34-20-23-18-22(19-33)29(40)39(28(23)36-30)27-13-8-21-6-4-5-7-26(21)27/h4-7,9-12,18,20,27H,8,13-17H2,1-3H3,(H,34,35,36)
• InChIKey: FZFGSXANJXUYTO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 155572174) is tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCc6ccccc65)c4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is FZFGSXANJXUYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)38-16-14-37(15-17-38)25-11-9-24(10-12-25)35-30-34-20-23-18-22(19-33)29(40)39(28(23)36-30)27-13-8-21-6-4-5-7-26(21)27/h4-7,9-12,18,20,27H,8,13-17H2,1-3H3,(H,34,35,36).

What are the key properties of tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155572174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).