(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide

C26H22N5O2PS — CID 142871405

IUPAC(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(P)cnn23)c1
InChIInChI=1S/C26H22N5O2PS/c32-22-9-2-1-8-20(22)21-14-24(31-26(30-21)23(34)16-28-31)27-15-17-5-3-6-18(13-17)29-25(33)11-10-19-7-4-12-35-19/h1-14,16,27,32H,15,34H2,(H,29,33)/b11-10+
InChIKeyOYWVROSHAKXIBR-ZHACJKMWSA-N
MW499.54 g/mol
LogP4.93
Rot. Bonds7

About (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 142871405) has the molecular formula C26H22N5O2PS and a molecular weight of 499.54 g/mol. Its IUPAC name is (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID142871405
Molecular FormulaC26H22N5O2PS
Molecular Weight499.54 g/mol
Exact Mass499.12
IUPAC Name(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(P)cnn23)c1
InChIInChI=1S/C26H22N5O2PS/c32-22-9-2-1-8-20(22)21-14-24(31-26(30-21)23(34)16-28-31)27-15-17-5-3-6-18(13-17)29-25(33)11-10-19-7-4-12-35-19/h1-14,16,27,32H,15,34H2,(H,29,33)/b11-10+
InChIKeyOYWVROSHAKXIBR-ZHACJKMWSA-N
XLogP4.93
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol
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(E)-N-[3-(methoxymethyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 33099029
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CID 143090397
CID 136620094
CID 136620094
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
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1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
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formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol
CID 142871021
N-naphthalen-2-yl-3-thiophen-2-ylprop-2-enamide
CID 3594199
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 21067690
CID 89055981
CID 89055981

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide (CID 142871405) is (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(P)cnn23)c1.
What is the InChIKey of (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OYWVROSHAKXIBR-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H22N5O2PS/c32-22-9-2-1-8-20(22)21-14-24(31-26(30-21)23(34)16-28-31)27-15-17-5-3-6-18(13-17)29-25(33)11-10-19-7-4-12-35-19/h1-14,16,27,32H,15,34H2,(H,29,33)/b11-10+.
What are the key properties of (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 499.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[5-(2-hydroxyphenyl)-3-phosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 142871405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).