1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea

C26H23BrN8OS — CID 147013638

IUPAC1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea
SMILESCOc1ccc(Br)cc1NC(=S)Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1
InChIInChI=1S/C26H23BrN8OS/c1-35-25-20(15-30-35)24(29-14-16-5-4-10-28-13-16)33-23(34-25)17-6-3-7-19(11-17)31-26(37)32-21-12-18(27)8-9-22(21)36-2/h3-13,15H,14H2,1-2H3,(H,29,33,34)(H2,31,32,37)
InChIKeyAUIVBRWPNDNAML-UHFFFAOYSA-N
MW575.50 g/mol
LogP5.62
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea

1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea (PubChem CID 147013638) has the molecular formula C26H23BrN8OS and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea
PubChem CID147013638
Molecular FormulaC26H23BrN8OS
Molecular Weight575.50 g/mol
Exact Mass574.09
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea
SMILESCOc1ccc(Br)cc1NC(=S)Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1
InChIInChI=1S/C26H23BrN8OS/c1-35-25-20(15-30-35)24(29-14-16-5-4-10-28-13-16)33-23(34-25)17-6-3-7-19(11-17)31-26(37)32-21-12-18(27)8-9-22(21)36-2/h3-13,15H,14H2,1-2H3,(H,29,33,34)(H2,31,32,37)
InChIKeyAUIVBRWPNDNAML-UHFFFAOYSA-N
XLogP5.62
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(5-bromo-2-methoxyphenyl)-1-N-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]ethene-1,1-diamine
CID 146621385
1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 146621396
N'-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)-N-pyridin-3-ylethane-1,2-diamine
CID 56891402
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56689077
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione
CID 161068416
1-methyl-N-[(4-methylphenyl)methyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56892081
6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 168923080
1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70732300
1-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
5-tert-butyl-2-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 43425876
5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 67136739

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea (CID 147013638) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea is COc1ccc(Br)cc1NC(=S)Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea?
The InChIKey is AUIVBRWPNDNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN8OS/c1-35-25-20(15-30-35)24(29-14-16-5-4-10-28-13-16)33-23(34-25)17-6-3-7-19(11-17)31-26(37)32-21-12-18(27)8-9-22(21)36-2/h3-13,15H,14H2,1-2H3,(H,29,33,34)(H2,31,32,37).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea?
1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea has a molecular weight of 575.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea is sourced from PubChem (CID 147013638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).