1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

C20H24FN7O — CID 155451282

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1
InChIInChI=1S/C20H24FN7O/c1-13-9-18(22-7-4-8-28(2)3)26-19(24-13)27-20(29)25-16-6-5-14-12-23-17(21)11-15(14)10-16/h5-6,9-12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27,29)
InChIKeyQXTRJJWOOLSQST-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.48
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (PubChem CID 155451282) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
PubChem CID155451282
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1
InChIInChI=1S/C20H24FN7O/c1-13-9-18(22-7-4-8-28(2)3)26-19(24-13)27-20(29)25-16-6-5-14-12-23-17(21)11-15(14)10-16/h5-6,9-12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27,29)
InChIKeyQXTRJJWOOLSQST-UHFFFAOYSA-N
XLogP3.48
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (CID 155451282) is 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3cnc(F)cc3c2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The InChIKey is QXTRJJWOOLSQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-13-9-18(22-7-4-8-28(2)3)26-19(24-13)27-20(29)25-16-6-5-14-12-23-17(21)11-15(14)10-16/h5-6,9-12H,4,7-8H2,1-3H3,(H3,22,24,25,26,27,29).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea has a molecular weight of 397.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is sourced from PubChem (CID 155451282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).