1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

C29H45N7O — CID 166969763

IUPAC1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)NC2Cc3ccccc3C(C3CCCCCCCC3)N2)n1
InChIInChI=1S/C29H45N7O/c1-21-19-25(30-17-12-18-36(2)3)33-28(31-21)35-29(37)34-26-20-23-15-10-11-16-24(23)27(32-26)22-13-8-6-4-5-7-9-14-22/h10-11,15-16,19,22,26-27,32H,4-9,12-14,17-18,20H2,1-3H3,(H3,30,31,33,34,35,37)
InChIKeyWGELVUIKDJUONY-UHFFFAOYSA-N
MW507.73 g/mol
LogP5.23
Rot. Bonds8

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

1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (PubChem CID 166969763) has the molecular formula C29H45N7O and a molecular weight of 507.73 g/mol. Its IUPAC name is 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
PubChem CID166969763
Molecular FormulaC29H45N7O
Molecular Weight507.73 g/mol
Exact Mass507.37
IUPAC Name1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)NC2Cc3ccccc3C(C3CCCCCCCC3)N2)n1
InChIInChI=1S/C29H45N7O/c1-21-19-25(30-17-12-18-36(2)3)33-28(31-21)35-29(37)34-26-20-23-15-10-11-16-24(23)27(32-26)22-13-8-6-4-5-7-9-14-22/h10-11,15-16,19,22,26-27,32H,4-9,12-14,17-18,20H2,1-3H3,(H3,30,31,33,34,35,37)
InChIKeyWGELVUIKDJUONY-UHFFFAOYSA-N
XLogP5.23
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (CID 166969763) is 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is Cc1cc(NCCCN(C)C)nc(NC(=O)NC2Cc3ccccc3C(C3CCCCCCCC3)N2)n1.
What is the InChIKey of 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The InChIKey is WGELVUIKDJUONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O/c1-21-19-25(30-17-12-18-36(2)3)33-28(31-21)35-29(37)34-26-20-23-15-10-11-16-24(23)27(32-26)22-13-8-6-4-5-7-9-14-22/h10-11,15-16,19,22,26-27,32H,4-9,12-14,17-18,20H2,1-3H3,(H3,30,31,33,34,35,37).
What are the key properties of 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea has a molecular weight of 507.73 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclononyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 166969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).