(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

C20H20F3N7O — CID 157397619

IUPAC(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cccc2c(C(/C=N/Cc3cccc([C@](C)(O)C(F)(F)F)n3)=NN)nc(N)nc12
InChIInChI=1S/C20H20F3N7O/c1-11-5-3-7-13-16(11)28-18(24)29-17(13)14(30-25)10-26-9-12-6-4-8-15(27-12)19(2,31)20(21,22)23/h3-8,10,31H,9,25H2,1-2H3,(H2,24,28,29)/b26-10+,30-14?/t19-/m0/s1
InChIKeyOTAGTUAPIHCUMH-QKUCRSHVSA-N
MW431.42 g/mol
LogP2.62
Rot. Bonds5

About (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 157397619) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID157397619
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cccc2c(C(/C=N/Cc3cccc([C@](C)(O)C(F)(F)F)n3)=NN)nc(N)nc12
InChIInChI=1S/C20H20F3N7O/c1-11-5-3-7-13-16(11)28-18(24)29-17(13)14(30-25)10-26-9-12-6-4-8-15(27-12)19(2,31)20(21,22)23/h3-8,10,31H,9,25H2,1-2H3,(H2,24,28,29)/b26-10+,30-14?/t19-/m0/s1
InChIKeyOTAGTUAPIHCUMH-QKUCRSHVSA-N
XLogP2.62
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
CID 157055805
(2S)-1,1,1-trifluoro-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol
CID 153457012
2-[6-[[[(2E)-2-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]propan-2-ol
CID 154657915
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355
3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035493
2-amino-8-methoxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
CID 122485352
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
4-chloro-8-methylquinazolin-2-amine
CID 10035504
1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097137
8-methyl-2-(1,1,2,2,2-pentafluoroethyl)quinazolin-4-amine
CID 64983638
3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 174111712
3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 157397619) is (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is Cc1cccc2c(C(/C=N/Cc3cccc([C@](C)(O)C(F)(F)F)n3)=NN)nc(N)nc12.
What is the InChIKey of (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OTAGTUAPIHCUMH-QKUCRSHVSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-11-5-3-7-13-16(11)28-18(24)29-17(13)14(30-25)10-26-9-12-6-4-8-15(27-12)19(2,31)20(21,22)23/h3-8,10,31H,9,25H2,1-2H3,(H2,24,28,29)/b26-10+,30-14?/t19-/m0/s1.
What are the key properties of (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 431.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 157397619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).