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

C40H47FN8O2 — CID 59710201

IUPAC(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN(CC#N)[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C40H47FN8O2/c1-25-24-48(18-17-47(25)16-13-42)39(46-35-20-29-19-33(26(35)2)40(29,3)4)44-30-9-11-32-36(21-30)45-37(28-7-6-14-43-23-28)49(38(32)50)15-12-27-8-10-31(51-5)22-34(27)41/h6-11,14,21-23,25-26,29,33,35H,12,15-20,24H2,1-5H3,(H,44,46)/t25-,26-,29-,33+,35?/m0/s1
InChIKeyDYOKYBAVFFIFGE-JPIJINJNSA-N
MW690.87 g/mol
LogP6.22
Rot. Bonds8

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

(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710201) has the molecular formula C40H47FN8O2 and a molecular weight of 690.87 g/mol. Its IUPAC name is (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID59710201
Molecular FormulaC40H47FN8O2
Molecular Weight690.87 g/mol
Exact Mass690.38
IUPAC Name(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCOc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN(CC#N)[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C40H47FN8O2/c1-25-24-48(18-17-47(25)16-13-42)39(46-35-20-29-19-33(26(35)2)40(29,3)4)44-30-9-11-32-36(21-30)45-37(28-7-6-14-43-23-28)49(38(32)50)15-12-27-8-10-31(51-5)22-34(27)41/h6-11,14,21-23,25-26,29,33,35H,12,15-20,24H2,1-5H3,(H,44,46)/t25-,26-,29-,33+,35?/m0/s1
InChIKeyDYOKYBAVFFIFGE-JPIJINJNSA-N
XLogP6.22
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710201) is (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(-c3cccnc3)nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN(CC#N)[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is DYOKYBAVFFIFGE-JPIJINJNSA-N. The full InChI is InChI=1S/C40H47FN8O2/c1-25-24-48(18-17-47(25)16-13-42)39(46-35-20-29-19-33(26(35)2)40(29,3)4)44-30-9-11-32-36(21-30)45-37(28-7-6-14-43-23-28)49(38(32)50)15-12-27-8-10-31(51-5)22-34(27)41/h6-11,14,21-23,25-26,29,33,35H,12,15-20,24H2,1-5H3,(H,44,46)/t25-,26-,29-,33+,35?/m0/s1.
What are the key properties of (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 690.87 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyanomethyl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).