3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid

C31H34F2N6O5 — CID 143302713

IUPAC3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1-c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H34F2N6O5/c1-5-17-9-10-18(27(40)41)15-20(17)24-21-16-34-29(42)39(25-22(32)7-6-8-23(25)33)26(21)37-28(36-24)38-13-11-19(12-14-38)35-30(43)44-31(2,3)4/h6-10,15,19H,5,11-14,16H2,1-4H3,(H,34,42)(H,35,43)(H,40,41)
InChIKeyAHKCRSBCRRNERS-UHFFFAOYSA-N
MW608.65 g/mol
LogP5.54
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid

3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid (PubChem CID 143302713) has the molecular formula C31H34F2N6O5 and a molecular weight of 608.65 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid
PubChem CID143302713
Molecular FormulaC31H34F2N6O5
Molecular Weight608.65 g/mol
Exact Mass608.26
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1-c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H34F2N6O5/c1-5-17-9-10-18(27(40)41)15-20(17)24-21-16-34-29(42)39(25-22(32)7-6-8-23(25)33)26(21)37-28(36-24)38-13-11-19(12-14-38)35-30(43)44-31(2,3)4/h6-10,15,19H,5,11-14,16H2,1-4H3,(H,34,42)(H,35,43)(H,40,41)
InChIKeyAHKCRSBCRRNERS-UHFFFAOYSA-N
XLogP5.54
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid (CID 143302713) is 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1-c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid?
The InChIKey is AHKCRSBCRRNERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O5/c1-5-17-9-10-18(27(40)41)15-20(17)24-21-16-34-29(42)39(25-22(32)7-6-8-23(25)33)26(21)37-28(36-24)38-13-11-19(12-14-38)35-30(43)44-31(2,3)4/h6-10,15,19H,5,11-14,16H2,1-4H3,(H,34,42)(H,35,43)(H,40,41).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid?
3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid has a molecular weight of 608.65 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid is sourced from PubChem (CID 143302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).