1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol

C25H30ClN7O2 — CID 158395651

IUPAC1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESC/C=C/C1=CC(Nc2nc(/C=C/c3cccc(Cl)c3)nc(NCC(O)CN3CCOCC3)n2)=NC1
InChIInChI=1S/C25H30ClN7O2/c1-2-4-19-14-23(27-15-19)31-25-30-22(8-7-18-5-3-6-20(26)13-18)29-24(32-25)28-16-21(34)17-33-9-11-35-12-10-33/h2-8,13-14,21,34H,9-12,15-17H2,1H3,(H2,27,28,29,30,31,32)/b4-2+,8-7+
InChIKeyYXHZJVYODBGEJT-XOPXCKKHSA-N
MW496.02 g/mol
LogP3.13
Rot. Bonds9

About 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol

1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 158395651) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
PubChem CID158395651
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESC/C=C/C1=CC(Nc2nc(/C=C/c3cccc(Cl)c3)nc(NCC(O)CN3CCOCC3)n2)=NC1
InChIInChI=1S/C25H30ClN7O2/c1-2-4-19-14-23(27-15-19)31-25-30-22(8-7-18-5-3-6-20(26)13-18)29-24(32-25)28-16-21(34)17-33-9-11-35-12-10-33/h2-8,13-14,21,34H,9-12,15-17H2,1H3,(H2,27,28,29,30,31,32)/b4-2+,8-7+
InChIKeyYXHZJVYODBGEJT-XOPXCKKHSA-N
XLogP3.13
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
CID 158925393
6-[(E)-2-(3-chlorophenyl)ethenyl]-4-N-(4-dimethylphosphorylphenyl)-2-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-1,3,5-triazine-2,4-diamine;1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol;6-[(E)-2-(3-chlorophenyl)ethenyl]-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-2-N-(1-pyridin-4-ylethyl)-1,3,5-triazine-2,4-diamine;N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-(4-methylpiperazin-1-yl)-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-amine;4-(4-methylpiperazin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-amine
CID 158395646
1-(2,6-dichloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 65468625
1-(2-chloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 60898557
(2S)-1-(4-chloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 92856830
1-[(6-methyl-2-pyridinyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 10966962
4-[(E)-2-(3-chlorophenyl)ethenyl]-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-amine
CID 158199669
(E)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144457
4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one
CID 157058076
1-(3-methylbut-2-enylamino)-3-morpholin-4-ylpropan-2-ol
CID 103605552
N-[4-[(3-chlorophenyl)methylamino]-6-(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108440
(2R)-1-[5-(3-chlorophenyl)tetrazol-2-yl]-3-morpholin-4-ylpropan-2-ol
CID 95575927

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol (CID 158395651) is 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol is C/C=C/C1=CC(Nc2nc(/C=C/c3cccc(Cl)c3)nc(NCC(O)CN3CCOCC3)n2)=NC1.
What is the InChIKey of 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is YXHZJVYODBGEJT-XOPXCKKHSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-2-4-19-14-23(27-15-19)31-25-30-22(8-7-18-5-3-6-20(26)13-18)29-24(32-25)28-16-21(34)17-33-9-11-35-12-10-33/h2-8,13-14,21,34H,9-12,15-17H2,1H3,(H2,27,28,29,30,31,32)/b4-2+,8-7+.
What are the key properties of 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol?
1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 496.02 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 158395651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).