1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol

C17H27N7O2 — CID 133344832

IUPAC1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCOc1nc(NCC(C)(O)c2cnn(C)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H27N7O2/c1-17(25,13-10-19-23(2)11-13)12-18-14-20-15(22-16(21-14)26-3)24-8-6-4-5-7-9-24/h10-11,25H,4-9,12H2,1-3H3,(H,18,20,21,22)
InChIKeyHMWUEWDUILSRLF-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.31
Rot. Bonds6

About 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol

1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 133344832) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID133344832
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCOc1nc(NCC(C)(O)c2cnn(C)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H27N7O2/c1-17(25,13-10-19-23(2)11-13)12-18-14-20-15(22-16(21-14)26-3)24-8-6-4-5-7-9-24/h10-11,25H,4-9,12H2,1-3H3,(H,18,20,21,22)
InChIKeyHMWUEWDUILSRLF-UHFFFAOYSA-N
XLogP1.31
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 133344832) is 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol is COc1nc(NCC(C)(O)c2cnn(C)c2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is HMWUEWDUILSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-17(25,13-10-19-23(2)11-13)12-18-14-20-15(22-16(21-14)26-3)24-8-6-4-5-7-9-24/h10-11,25H,4-9,12H2,1-3H3,(H,18,20,21,22).
What are the key properties of 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 361.45 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 133344832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).