formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol

C28H29N6O4P — CID 142871021

IUPACformamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol
SMILESCPc1cnn2c(NCc3cccc(NCc4ccc(O)cc4O)c3)cc(-c3ccccc3O)nc12.NC=O
InChIInChI=1S/C27H26N5O3P.CH3NO/c1-36-25-16-30-32-26(13-22(31-27(25)32)21-7-2-3-8-23(21)34)29-14-17-5-4-6-19(11-17)28-15-18-9-10-20(33)12-24(18)35;2-1-3/h2-13,16,28-29,33-36H,14-15H2,1H3;1H,(H2,2,3)
InChIKeyKDFLAFYSSXBGCR-UHFFFAOYSA-N
MW544.55 g/mol
LogP3.77
Rot. Bonds8

About formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol

formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol (PubChem CID 142871021) has the molecular formula C28H29N6O4P and a molecular weight of 544.55 g/mol. Its IUPAC name is formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Nameformamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol
PubChem CID142871021
Molecular FormulaC28H29N6O4P
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Nameformamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol
SMILESCPc1cnn2c(NCc3cccc(NCc4ccc(O)cc4O)c3)cc(-c3ccccc3O)nc12.NC=O
InChIInChI=1S/C27H26N5O3P.CH3NO/c1-36-25-16-30-32-26(13-22(31-27(25)32)21-7-2-3-8-23(21)34)29-14-17-5-4-6-19(11-17)28-15-18-9-10-20(33)12-24(18)35;2-1-3/h2-13,16,28-29,33-36H,14-15H2,1H3;1H,(H2,2,3)
InChIKeyKDFLAFYSSXBGCR-UHFFFAOYSA-N
XLogP3.77
TPSA158.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol
CID 142870305
4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
CID 142871464
(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
CID 136607112
CID 136607112
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide
CID 145499394
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
CID 136620094
CID 136620094
[7-[[4-[(butanoylamino)methyl]phenyl]methylamino]-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl] thiohypofluorite;formic acid
CID 142870784
2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870954

Frequently Asked Questions

What is the IUPAC name of formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol?
The IUPAC name of formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol (CID 142871021) is formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol?
The canonical SMILES for formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol is CPc1cnn2c(NCc3cccc(NCc4ccc(O)cc4O)c3)cc(-c3ccccc3O)nc12.NC=O.
What is the InChIKey of formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol?
The InChIKey is KDFLAFYSSXBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N5O3P.CH3NO/c1-36-25-16-30-32-26(13-22(31-27(25)32)21-7-2-3-8-23(21)34)29-14-17-5-4-6-19(11-17)28-15-18-9-10-20(33)12-24(18)35;2-1-3/h2-13,16,28-29,33-36H,14-15H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol?
formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol has a molecular weight of 544.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;4-[[3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 142871021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).