(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol

C20H26Cl2N6O — CID 126653273

IUPAC(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol
SMILESCC[C@@H](O)CN1CCC12CCCN(c1nnc(-c3cccc(Cl)c3Cl)c(N)n1)C2
InChIInChI=1S/C20H26Cl2N6O/c1-2-13(29)11-28-10-8-20(28)7-4-9-27(12-20)19-24-18(23)17(25-26-19)14-5-3-6-15(21)16(14)22/h3,5-6,13,29H,2,4,7-12H2,1H3,(H2,23,24,26)/t13-,20?/m1/s1
InChIKeyPNFUXPGUDGNVPI-CRIUFTBBSA-N
MW437.38 g/mol
LogP3.24
Rot. Bonds5

About (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol

(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol (PubChem CID 126653273) has the molecular formula C20H26Cl2N6O and a molecular weight of 437.38 g/mol. Its IUPAC name is (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol
PubChem CID126653273
Molecular FormulaC20H26Cl2N6O
Molecular Weight437.38 g/mol
Exact Mass436.15
IUPAC Name(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol
SMILESCC[C@@H](O)CN1CCC12CCCN(c1nnc(-c3cccc(Cl)c3Cl)c(N)n1)C2
InChIInChI=1S/C20H26Cl2N6O/c1-2-13(29)11-28-10-8-20(28)7-4-9-27(12-20)19-24-18(23)17(25-26-19)14-5-3-6-15(21)16(14)22/h3,5-6,13,29H,2,4,7-12H2,1H3,(H2,23,24,26)/t13-,20?/m1/s1
InChIKeyPNFUXPGUDGNVPI-CRIUFTBBSA-N
XLogP3.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol?
The IUPAC name of (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol (CID 126653273) is (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol.
What is the SMILES notation for (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol?
The canonical SMILES for (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol is CC[C@@H](O)CN1CCC12CCCN(c1nnc(-c3cccc(Cl)c3Cl)c(N)n1)C2.
What is the InChIKey of (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol?
The InChIKey is PNFUXPGUDGNVPI-CRIUFTBBSA-N. The full InChI is InChI=1S/C20H26Cl2N6O/c1-2-13(29)11-28-10-8-20(28)7-4-9-27(12-20)19-24-18(23)17(25-26-19)14-5-3-6-15(21)16(14)22/h3,5-6,13,29H,2,4,7-12H2,1H3,(H2,23,24,26)/t13-,20?/m1/s1.
What are the key properties of (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol?
(2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol has a molecular weight of 437.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[8-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1,8-diazaspiro[3.5]nonan-1-yl]butan-2-ol is sourced from PubChem (CID 126653273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).