[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C36H40FN5O4 — CID 18315643

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCc1c(COC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C36H40FN5O4/c1-23-31(22-45-33(43)30(21-25-11-7-6-8-12-25)40-35(44)46-36(3,4)5)39-34(38-28-17-15-27(37)16-18-28)41-32(23)42-20-19-26-13-9-10-14-29(26)24(42)2/h6-18,24,30H,19-22H2,1-5H3,(H,40,44)(H,38,39,41)
InChIKeyWNVNEDDUEPTBEZ-UHFFFAOYSA-N
MW625.75 g/mol
LogP6.97
Rot. Bonds9

About [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 18315643) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID18315643
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCc1c(COC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C36H40FN5O4/c1-23-31(22-45-33(43)30(21-25-11-7-6-8-12-25)40-35(44)46-36(3,4)5)39-34(38-28-17-15-27(37)16-18-28)41-32(23)42-20-19-26-13-9-10-14-29(26)24(42)2/h6-18,24,30H,19-22H2,1-5H3,(H,40,44)(H,38,39,41)
InChIKeyWNVNEDDUEPTBEZ-UHFFFAOYSA-N
XLogP6.97
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

CID 17899292
CID 17899292
CID 17899296
CID 17899296
CID 18315620
CID 18315620
CID 18315634
CID 18315634
CID 18315645
CID 18315645
CID 18315651
CID 18315651
CID 18315652
CID 18315652
CID 18315655
CID 18315655
CID 18315656
CID 18315656
CID 18315664
CID 18315664
CID 18315667
CID 18315667
CID 18315668
CID 18315668

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 18315643) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is Cc1c(COC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is WNVNEDDUEPTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-23-31(22-45-33(43)30(21-25-11-7-6-8-12-25)40-35(44)46-36(3,4)5)39-34(38-28-17-15-27(37)16-18-28)41-32(23)42-20-19-26-13-9-10-14-29(26)24(42)2/h6-18,24,30H,19-22H2,1-5H3,(H,40,44)(H,38,39,41).
What are the key properties of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 625.75 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 18315643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).