N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C32H39F3N6O — CID 142834234

About N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 142834234) has the molecular formula C32H39F3N6O and a molecular weight of 580.70 g/mol. Its IUPAC name is N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 142834234
• Molecular Formula: C32H39F3N6O
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.31
• IUPAC Name: N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(C(CF)Cc4ccc(F)cc4F)cnc3c2)N2CCNCC2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C32H39F3N6O/c1-19-26-13-21(32(26,2)3)14-28(19)39-31(40-10-8-36-9-11-40)38-23-6-7-25-29(16-23)37-18-41(30(25)42)24(17-33)12-20-4-5-22(34)15-27(20)35/h4-7,15-16,18-19,21,24,26,28,36H,8-14,17H2,1-3H3,(H,38,39)/t19-,21+,24?,26-,28?/m0/s1
• InChIKey: BKLMWBSOESBNDU-SVCUOOJPSA-N
• XLogP: 5.17
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 142834234) is N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

What is the SMILES notation for N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(C(CF)Cc4ccc(F)cc4F)cnc3c2)N2CCNCC2)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is BKLMWBSOESBNDU-SVCUOOJPSA-N. The full InChI is InChI=1S/C32H39F3N6O/c1-19-26-13-21(32(26,2)3)14-28(19)39-31(40-10-8-36-9-11-40)38-23-6-7-25-29(16-23)37-18-41(30(25)42)24(17-33)12-20-4-5-22(34)15-27(20)35/h4-7,15-16,18-19,21,24,26,28,36H,8-14,17H2,1-3H3,(H,38,39)/t19-,21+,24?,26-,28?/m0/s1.

What are the key properties of N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 580.70 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 142834234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).