(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C37H43F3N8O2 — CID 69208102

IUPAC(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cnccn3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C(F)F)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C37H43F3N8O2/c1-21-27-15-23(37(27,2)3)16-29(21)46-36(47-14-12-43-32(20-47)33(39)40)44-24-6-8-26-30(17-24)45-34(31-19-41-10-11-42-31)48(35(26)49)13-9-22-5-7-25(50-4)18-28(22)38/h5-8,10-11,17-19,21,23,27,29,32-33,43H,9,12-16,20H2,1-4H3,(H,44,46)/t21-,23+,27+,29+,32-/m1/s1
InChIKeyZNKANCRALMMLHW-AQKZEEMCSA-N
MW688.80 g/mol
LogP5.62
Rot. Bonds8

About (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 69208102) has the molecular formula C37H43F3N8O2 and a molecular weight of 688.80 g/mol. Its IUPAC name is (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID69208102
Molecular FormulaC37H43F3N8O2
Molecular Weight688.80 g/mol
Exact Mass688.35
IUPAC Name(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cnccn3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C(F)F)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C37H43F3N8O2/c1-21-27-15-23(37(27,2)3)16-29(21)46-36(47-14-12-43-32(20-47)33(39)40)44-24-6-8-26-30(17-24)45-34(31-19-41-10-11-42-31)48(35(26)49)13-9-22-5-7-25(50-4)18-28(22)38/h5-8,10-11,17-19,21,23,27,29,32-33,43H,9,12-16,20H2,1-4H3,(H,44,46)/t21-,23+,27+,29+,32-/m1/s1
InChIKeyZNKANCRALMMLHW-AQKZEEMCSA-N
XLogP5.62
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 69208102) is (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(-c3cnccn3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C(F)F)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is ZNKANCRALMMLHW-AQKZEEMCSA-N. The full InChI is InChI=1S/C37H43F3N8O2/c1-21-27-15-23(37(27,2)3)16-29(21)46-36(47-14-12-43-32(20-47)33(39)40)44-24-6-8-26-30(17-24)45-34(31-19-41-10-11-42-31)48(35(26)49)13-9-22-5-7-25(50-4)18-28(22)38/h5-8,10-11,17-19,21,23,27,29,32-33,43H,9,12-16,20H2,1-4H3,(H,44,46)/t21-,23+,27+,29+,32-/m1/s1.
What are the key properties of (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 688.80 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(difluoromethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 69208102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).