3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C27H35FN6O2 — CID 134163785

IUPAC3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NC4CC(F)C4)ncc32)CC1
InChIInChI=1S/C27H35FN6O2/c1-32-8-10-33(11-9-32)16-17-2-7-22-23(12-17)26(36)34(20-3-5-21(35)6-4-20)25-24(22)15-29-27(31-25)30-19-13-18(28)14-19/h2,7,12,15,18-21,35H,3-6,8-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyKTRXKYSDSBZSQB-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.08
Rot. Bonds5

About 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163785) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163785
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NC4CC(F)C4)ncc32)CC1
InChIInChI=1S/C27H35FN6O2/c1-32-8-10-33(11-9-32)16-17-2-7-22-23(12-17)26(36)34(20-3-5-21(35)6-4-20)25-24(22)15-29-27(31-25)30-19-13-18(28)14-19/h2,7,12,15,18-21,35H,3-6,8-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyKTRXKYSDSBZSQB-UHFFFAOYSA-N
XLogP3.08
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163784
3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163778
formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 160841030
3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163831
3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163939
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163980
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 134163912
3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 166723890
1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate
CID 159412390
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504140

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163785) is 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NC4CC(F)C4)ncc32)CC1.
What is the InChIKey of 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is KTRXKYSDSBZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-32-8-10-33(11-9-32)16-17-2-7-22-23(12-17)26(36)34(20-3-5-21(35)6-4-20)25-24(22)15-29-27(31-25)30-19-13-18(28)14-19/h2,7,12,15,18-21,35H,3-6,8-11,13-14,16H2,1H3,(H,29,30,31).
What are the key properties of 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 494.62 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).