4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine

C20H33N7O — CID 133477460

IUPAC4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NC(C)c2cn(C(C)(C)C)nc2C)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H33N7O/c1-14(16-13-27(20(3,4)5)25-15(16)2)21-17-22-18(24-19(23-17)28-6)26-11-9-7-8-10-12-26/h13-14H,7-12H2,1-6H3,(H,21,22,23,24)
InChIKeyDMBNCUXAUBDABR-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.69
Rot. Bonds5

About 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine

4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 133477460) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
PubChem CID133477460
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(NC(C)c2cn(C(C)(C)C)nc2C)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H33N7O/c1-14(16-13-27(20(3,4)5)25-15(16)2)21-17-22-18(24-19(23-17)28-6)26-11-9-7-8-10-12-26/h13-14H,7-12H2,1-6H3,(H,21,22,23,24)
InChIKeyDMBNCUXAUBDABR-UHFFFAOYSA-N
XLogP3.69
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine (CID 133477460) is 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is COc1nc(NC(C)c2cn(C(C)(C)C)nc2C)nc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is DMBNCUXAUBDABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-14(16-13-27(20(3,4)5)25-15(16)2)21-17-22-18(24-19(23-17)28-6)26-11-9-7-8-10-12-26/h13-14H,7-12H2,1-6H3,(H,21,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine?
4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 387.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 133477460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).