3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol

C34H33N13O — CID 159094005

IUPAC3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
SMILESCN(C)c1cccc(Nc2ccnc3c(-c4cnn(C)c4)cnn23)c1.Cn1cc(-c2cnn3c(Nc4ccc(O)cc4)ccnc23)cn1
InChIInChI=1S/C18H19N7.C16H14N6O/c1-23(2)15-6-4-5-14(9-15)22-17-7-8-19-18-16(11-21-25(17)18)13-10-20-24(3)12-13;1-21-10-11(8-18-21)14-9-19-22-15(6-7-17-16(14)22)20-12-2-4-13(23)5-3-12/h4-12,22H,1-3H3;2-10,20,23H,1H3
InChIKeyKCKUYZKDYPPDCF-UHFFFAOYSA-N
MW639.73 g/mol
LogP5.52
Rot. Bonds7

About 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol

3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol (PubChem CID 159094005) has the molecular formula C34H33N13O and a molecular weight of 639.73 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
PubChem CID159094005
Molecular FormulaC34H33N13O
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Name3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
SMILESCN(C)c1cccc(Nc2ccnc3c(-c4cnn(C)c4)cnn23)c1.Cn1cc(-c2cnn3c(Nc4ccc(O)cc4)ccnc23)cn1
InChIInChI=1S/C18H19N7.C16H14N6O/c1-23(2)15-6-4-5-14(9-15)22-17-7-8-19-18-16(11-21-25(17)18)13-10-20-24(3)12-13;1-21-10-11(8-18-21)14-9-19-22-15(6-7-17-16(14)22)20-12-2-4-13(23)5-3-12/h4-12,22H,1-3H3;2-10,20,23H,1H3
InChIKeyKCKUYZKDYPPDCF-UHFFFAOYSA-N
XLogP5.52
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol with MolForge

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Related Compounds

4-[(6-Chloro-1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol
CID 227518
4-(3-Amino-6-(((1R,2R)-2-aminocyclohexyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenol (5b)
CID 122198691
3-[4-Amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 58515199
4-[[1-(3-Fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 110434974
3-[4-amino-1-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345084
3-[4-Amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118573218
5-[(1R,3R)-3-aminocyclopentyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-[(1R,3S)-3-aminocyclopentyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;6-ethyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol
CID 159016704
4-[[1-(4-Methoxycyclohexyl)-3-(2,4,6-trifluoroanilino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenol
CID 172325728
4-[[3-(2,6-Difluoroanilino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenol
CID 172325763
4-[[1-(Oxan-4-yl)-3-(2,4,6-trifluoroanilino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenol
CID 172325795
4-[[3-(2,6-Difluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenol
CID 172325796
4-[[3-(2,6-Difluoroanilino)-1-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenol
CID 172325815

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol (CID 159094005) is 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol is CN(C)c1cccc(Nc2ccnc3c(-c4cnn(C)c4)cnn23)c1.Cn1cc(-c2cnn3c(Nc4ccc(O)cc4)ccnc23)cn1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol?
The InChIKey is KCKUYZKDYPPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7.C16H14N6O/c1-23(2)15-6-4-5-14(9-15)22-17-7-8-19-18-16(11-21-25(17)18)13-10-20-24(3)12-13;1-21-10-11(8-18-21)14-9-19-22-15(6-7-17-16(14)22)20-12-2-4-13(23)5-3-12/h4-12,22H,1-3H3;2-10,20,23H,1H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol?
3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol has a molecular weight of 639.73 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,3-diamine;4-[[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenol is sourced from PubChem (CID 159094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).