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

C32H40F2N6O2 — CID 58599434

IUPAC(3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(C)c(COc4ccc(F)cc4F)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H40F2N6O2/c1-18-16-40(11-10-35-18)31(38-26-13-20-12-24(19(26)2)32(20,3)4)36-22-7-8-23-27(15-22)37-29(39(5)30(23)41)17-42-28-9-6-21(33)14-25(28)34/h6-9,14-15,18-20,24,26,35H,10-13,16-17H2,1-5H3,(H,36,38)/t18-,19-,20-,24+,26-/m0/s1
InChIKeyKKNNUUHPSWIJJB-HIDQQLMFSA-N
MW578.71 g/mol
LogP4.92
Rot. Bonds5

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

(3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 58599434) has the molecular formula C32H40F2N6O2 and a molecular weight of 578.71 g/mol. Its IUPAC name is (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID58599434
Molecular FormulaC32H40F2N6O2
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name(3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(C)c(COc4ccc(F)cc4F)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H40F2N6O2/c1-18-16-40(11-10-35-18)31(38-26-13-20-12-24(19(26)2)32(20,3)4)36-22-7-8-23-27(15-22)37-29(39(5)30(23)41)17-42-28-9-6-21(33)14-25(28)34/h6-9,14-15,18-20,24,26,35H,10-13,16-17H2,1-5H3,(H,36,38)/t18-,19-,20-,24+,26-/m0/s1
InChIKeyKKNNUUHPSWIJJB-HIDQQLMFSA-N
XLogP4.92
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 58599434) is (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(C)c(COc4ccc(F)cc4F)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is KKNNUUHPSWIJJB-HIDQQLMFSA-N. The full InChI is InChI=1S/C32H40F2N6O2/c1-18-16-40(11-10-35-18)31(38-26-13-20-12-24(19(26)2)32(20,3)4)36-22-7-8-23-27(15-22)37-29(39(5)30(23)41)17-42-28-9-6-21(33)14-25(28)34/h6-9,14-15,18-20,24,26,35H,10-13,16-17H2,1-5H3,(H,36,38)/t18-,19-,20-,24+,26-/m0/s1.
What are the key properties of (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 578.71 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).