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

C26H35FN6O — CID 21114401

IUPAC8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C26H35FN6O/c1-18-16-19(27)10-11-21(18)23-22-17-29-26(34)33(20-8-3-2-4-9-20)24(22)31-25(30-23)28-12-7-15-32-13-5-6-14-32/h10-11,16,20H,2-9,12-15,17H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyWOKHXGYPBKZFSY-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.85
Rot. Bonds7

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

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114401) has the molecular formula C26H35FN6O and a molecular weight of 466.61 g/mol. Its IUPAC name is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114401
Molecular FormulaC26H35FN6O
Molecular Weight466.61 g/mol
Exact Mass466.29
IUPAC Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C26H35FN6O/c1-18-16-19(27)10-11-21(18)23-22-17-29-26(34)33(20-8-3-2-4-9-20)24(22)31-25(30-23)28-12-7-15-32-13-5-6-14-32/h10-11,16,20H,2-9,12-15,17H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyWOKHXGYPBKZFSY-UHFFFAOYSA-N
XLogP4.85
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.85
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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Related Compounds

Revaprazan
CID 204104
Revaprazan Hydrochloride
CID 204103
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
14-Fluoro-6-(piperazin-1-yl)-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25128824
[5-(2,3-Dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]urea
CID 155524694
1-[5-(2,3-Dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-3-methylurea
CID 155533062
CID 11853799
CID 11853799
2-tert-Butyl-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
CID 16062136
2-Benzyl-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
CID 16062137
2-(Butan-2-yl)-4-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 16062139
4-(4-Fluorophenyl)-2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 16062266

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114401) is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is WOKHXGYPBKZFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O/c1-18-16-19(27)10-11-21(18)23-22-17-29-26(34)33(20-8-3-2-4-9-20)24(22)31-25(30-23)28-12-7-15-32-13-5-6-14-32/h10-11,16,20H,2-9,12-15,17H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 466.61 g/mol, XLogP of 4.85, 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-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).