6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one

C31H37FN6O — CID 154632885

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one
SMILESCc1ccc2c(NCCCCCCCNc3nc(-c4ccncc4F)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIInChI=1S/C31H37FN6O/c1-21-12-13-24-27(18-21)36-26-11-7-6-10-23(26)30(24)34-15-8-4-3-5-9-16-35-31-37-28(19-29(39)38(31)2)22-14-17-33-20-25(22)32/h12-14,17-20H,3-11,15-16H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyZPZRWFFWKSZVFN-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.19
Rot. Bonds11

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one (PubChem CID 154632885) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one
PubChem CID154632885
Molecular FormulaC31H37FN6O
Molecular Weight528.68 g/mol
Exact Mass528.30
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one
SMILESCc1ccc2c(NCCCCCCCNc3nc(-c4ccncc4F)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIInChI=1S/C31H37FN6O/c1-21-12-13-24-27(18-21)36-26-11-7-6-10-23(26)30(24)34-15-8-4-3-5-9-16-35-31-37-28(19-29(39)38(31)2)22-14-17-33-20-25(22)32/h12-14,17-20H,3-11,15-16H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyZPZRWFFWKSZVFN-UHFFFAOYSA-N
XLogP6.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one (CID 154632885) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one is Cc1ccc2c(NCCCCCCCNc3nc(-c4ccncc4F)cc(=O)n3C)c3c(nc2c1)CCCC3.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one?
The InChIKey is ZPZRWFFWKSZVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O/c1-21-12-13-24-27(18-21)36-26-11-7-6-10-23(26)30(24)34-15-8-4-3-5-9-16-35-31-37-28(19-29(39)38(31)2)22-14-17-33-20-25(22)32/h12-14,17-20H,3-11,15-16H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one has a molecular weight of 528.68 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[7-[(6-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]heptylamino]pyrimidin-4-one is sourced from PubChem (CID 154632885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).