2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C33H28N6O2 — CID 142870954

IUPAC2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESC=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(N)cnn23)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C33H28N6O2/c1-22(24-10-8-14-27(18-24)41-26-12-3-2-4-13-26)37-25-11-7-9-23(17-25)20-35-32-19-30(28-15-5-6-16-31(28)40)38-33-29(34)21-36-39(32)33/h2-19,21,35,37,40H,1,20,34H2
InChIKeyXHZBYYZRCZHDPA-UHFFFAOYSA-N
MW540.63 g/mol
LogP7.17
Rot. Bonds9

About 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 142870954) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID142870954
Molecular FormulaC33H28N6O2
Molecular Weight540.63 g/mol
Exact Mass540.23
IUPAC Name2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESC=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(N)cnn23)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C33H28N6O2/c1-22(24-10-8-14-27(18-24)41-26-12-3-2-4-13-26)37-25-11-7-9-23(17-25)20-35-32-19-30(28-15-5-6-16-31(28)40)38-33-29(34)21-36-39(32)33/h2-19,21,35,37,40H,1,20,34H2
InChIKeyXHZBYYZRCZHDPA-UHFFFAOYSA-N
XLogP7.17
TPSA109.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
2-[[1-[3-[[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]anilino]ethenylamino]methyl]phenol
CID 142870305
CID 136620094
CID 136620094
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
CID 142870937
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
CID 89365717
CID 89365717
(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
3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 89058070
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 142870954) is 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is C=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(N)cnn23)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is XHZBYYZRCZHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c1-22(24-10-8-14-27(18-24)41-26-12-3-2-4-13-26)37-25-11-7-9-23(17-25)20-35-32-19-30(28-15-5-6-16-31(28)40)38-33-29(34)21-36-39(32)33/h2-19,21,35,37,40H,1,20,34H2.
What are the key properties of 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 540.63 g/mol, XLogP of 7.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-7-[[3-[1-(3-phenoxyphenyl)ethenylamino]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 142870954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).