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-methylbenzoic acid

C30H32F2N6O5 — CID 59207995

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-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H32F2N6O5/c1-16-8-9-17(26(39)40)14-19(16)23-20-15-33-28(41)38(24-21(31)6-5-7-22(24)32)25(20)36-27(35-23)37-12-10-18(11-13-37)34-29(42)43-30(2,3)4/h5-9,14,18H,10-13,15H2,1-4H3,(H,33,41)(H,34,42)(H,39,40)
InChIKeyJPONDJILVINARN-UHFFFAOYSA-N
MW594.62 g/mol
LogP5.28
Rot. Bonds5

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-methylbenzoic 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-methylbenzoic acid (PubChem CID 59207995) has the molecular formula C30H32F2N6O5 and a molecular weight of 594.62 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-methylbenzoic 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-methylbenzoic acid
PubChem CID59207995
Molecular FormulaC30H32F2N6O5
Molecular Weight594.62 g/mol
Exact Mass594.24
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-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H32F2N6O5/c1-16-8-9-17(26(39)40)14-19(16)23-20-15-33-28(41)38(24-21(31)6-5-7-22(24)32)25(20)36-27(35-23)37-12-10-18(11-13-37)34-29(42)43-30(2,3)4/h5-9,14,18H,10-13,15H2,1-4H3,(H,33,41)(H,34,42)(H,39,40)
InChIKeyJPONDJILVINARN-UHFFFAOYSA-N
XLogP5.28
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methylbenzoic 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-methylbenzoic acid (CID 59207995) 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-methylbenzoic 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-methylbenzoic 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-methylbenzoic acid is Cc1ccc(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-methylbenzoic acid?
The InChIKey is JPONDJILVINARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O5/c1-16-8-9-17(26(39)40)14-19(16)23-20-15-33-28(41)38(24-21(31)6-5-7-22(24)32)25(20)36-27(35-23)37-12-10-18(11-13-37)34-29(42)43-30(2,3)4/h5-9,14,18H,10-13,15H2,1-4H3,(H,33,41)(H,34,42)(H,39,40).
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-methylbenzoic 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-methylbenzoic acid has a molecular weight of 594.62 g/mol, XLogP of 5.28, 5 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-methylbenzoic acid is sourced from PubChem (CID 59207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).