8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H33FN6O2 — CID 21114400

IUPAC8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2=O)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C26H33FN6O2/c1-17-15-18(27)10-11-20(17)23-21-16-29-26(35)33(19-7-3-2-4-8-19)24(21)31-25(30-23)28-12-6-14-32-13-5-9-22(32)34/h10-11,15,19H,2-9,12-14,16H2,1H3,(H,29,35)(H,28,30,31)
InChIKeyBGQQMGVKBCDZNX-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.38
Rot. Bonds7

About 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114400) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114400
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2=O)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C26H33FN6O2/c1-17-15-18(27)10-11-20(17)23-21-16-29-26(35)33(19-7-3-2-4-8-19)24(21)31-25(30-23)28-12-6-14-32-13-5-9-22(32)34/h10-11,15,19H,2-9,12-14,16H2,1H3,(H,29,35)(H,28,30,31)
InChIKeyBGQQMGVKBCDZNX-UHFFFAOYSA-N
XLogP4.38
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114400) is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2=O)nc2c1CNC(=O)N2C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BGQQMGVKBCDZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-17-15-18(27)10-11-20(17)23-21-16-29-26(35)33(19-7-3-2-4-8-19)24(21)31-25(30-23)28-12-6-14-32-13-5-9-22(32)34/h10-11,15,19H,2-9,12-14,16H2,1H3,(H,29,35)(H,28,30,31).
What are the key properties of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 480.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).