1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea

C20H23ClFN7O — CID 155451217

IUPAC1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(Cl)cc3c2)nc(NCCCN(C)C)c1F
InChIInChI=1S/C20H23ClFN7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyRJPZIDVTAIERSN-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.13
Rot. Bonds7

About 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea

1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea (PubChem CID 155451217) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
PubChem CID155451217
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC Name1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(Cl)cc3c2)nc(NCCCN(C)C)c1F
InChIInChI=1S/C20H23ClFN7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyRJPZIDVTAIERSN-UHFFFAOYSA-N
XLogP4.13
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.13
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-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea (CID 155451217) is 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea is Cc1nc(NC(=O)Nc2ccc3cnc(Cl)cc3c2)nc(NCCCN(C)C)c1F.
What is the InChIKey of 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
The InChIKey is RJPZIDVTAIERSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O/c1-12-17(22)18(23-7-4-8-29(2)3)27-19(25-12)28-20(30)26-15-6-5-13-11-24-16(21)10-14(13)9-15/h5-6,9-11H,4,7-8H2,1-3H3,(H3,23,25,26,27,28,30).
What are the key properties of 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea?
1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea has a molecular weight of 431.90 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 155451217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).