(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol

C18H24Cl2N6O2 — CID 118166204

IUPAC(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC1(C)CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C1
InChIInChI=1S/C18H24Cl2N6O2/c1-18(22-8-11(27)9-28-2)6-7-26(10-18)17-23-16(21)15(24-25-17)12-4-3-5-13(19)14(12)20/h3-5,11,22,27H,6-10H2,1-2H3,(H2,21,23,25)/t11-,18?/m0/s1
InChIKeyGBXXUJMTQAYKSR-FAQQKDIKSA-N
MW427.34 g/mol
LogP1.99
Rot. Bonds7

About (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol

(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol (PubChem CID 118166204) has the molecular formula C18H24Cl2N6O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
PubChem CID118166204
Molecular FormulaC18H24Cl2N6O2
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC1(C)CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C1
InChIInChI=1S/C18H24Cl2N6O2/c1-18(22-8-11(27)9-28-2)6-7-26(10-18)17-23-16(21)15(24-25-17)12-4-3-5-13(19)14(12)20/h3-5,11,22,27H,6-10H2,1-2H3,(H2,21,23,25)/t11-,18?/m0/s1
InChIKeyGBXXUJMTQAYKSR-FAQQKDIKSA-N
XLogP1.99
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol (CID 118166204) is (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol is COC[C@@H](O)CNC1(C)CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)C1.
What is the InChIKey of (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol?
The InChIKey is GBXXUJMTQAYKSR-FAQQKDIKSA-N. The full InChI is InChI=1S/C18H24Cl2N6O2/c1-18(22-8-11(27)9-28-2)6-7-26(10-18)17-23-16(21)15(24-25-17)12-4-3-5-13(19)14(12)20/h3-5,11,22,27H,6-10H2,1-2H3,(H2,21,23,25)/t11-,18?/m0/s1.
What are the key properties of (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol?
(2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol has a molecular weight of 427.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-methylpyrrolidin-3-yl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 118166204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).