5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one

C24H27F2N7O — CID 118591732

IUPAC5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc2[nH]c(CCNc3ncc(-c4ccc(CNCCCN)c(F)c4)c(=O)[nH]3)nc2cc1F
InChIInChI=1S/C24H27F2N7O/c1-14-9-20-21(11-18(14)25)32-22(31-20)5-8-29-24-30-13-17(23(34)33-24)15-3-4-16(19(26)10-15)12-28-7-2-6-27/h3-4,9-11,13,28H,2,5-8,12,27H2,1H3,(H,31,32)(H2,29,30,33,34)
InChIKeyUMHVCYIJBPYACC-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.99
Rot. Bonds10

About 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one

5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 118591732) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID118591732
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc2[nH]c(CCNc3ncc(-c4ccc(CNCCCN)c(F)c4)c(=O)[nH]3)nc2cc1F
InChIInChI=1S/C24H27F2N7O/c1-14-9-20-21(11-18(14)25)32-22(31-20)5-8-29-24-30-13-17(23(34)33-24)15-3-4-16(19(26)10-15)12-28-7-2-6-27/h3-4,9-11,13,28H,2,5-8,12,27H2,1H3,(H,31,32)(H2,29,30,33,34)
InChIKeyUMHVCYIJBPYACC-UHFFFAOYSA-N
XLogP2.99
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2-chloro-4-methylphenyl)ethyl]urea
CID 118591561
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
CID 118591612
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66581407
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
1-[5-[4-[(3-aminopropylamino)methyl]-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[4-(difluoromethoxy)phenyl]urea
CID 52919025
5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
CID 66581434
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-[5-[3-chloro-4-[(3-sulfanylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 118591468
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82336988
4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one
CID 83857705
3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82184501
N-[2-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]pentan-1-amine
CID 82336878

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one (CID 118591732) is 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one is Cc1cc2[nH]c(CCNc3ncc(-c4ccc(CNCCCN)c(F)c4)c(=O)[nH]3)nc2cc1F.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is UMHVCYIJBPYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-14-9-20-21(11-18(14)25)32-22(31-20)5-8-29-24-30-13-17(23(34)33-24)15-3-4-16(19(26)10-15)12-28-7-2-6-27/h3-4,9-11,13,28H,2,5-8,12,27H2,1H3,(H,31,32)(H2,29,30,33,34).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one?
5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 467.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-2-[2-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 118591732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).