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

C27H25BrN8O — CID 146621385

IUPAC1-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
SMILESC=C(Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1)Nc1cc(Br)ccc1OC
InChIInChI=1S/C27H25BrN8O/c1-17(33-23-13-20(28)9-10-24(23)37-3)32-21-8-4-7-19(12-21)25-34-26(22-16-31-36(2)27(22)35-25)30-15-18-6-5-11-29-14-18/h4-14,16,32-33H,1,15H2,2-3H3,(H,30,34,35)
InChIKeyRRPFIFQWUPTCAE-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.80
Rot. Bonds9

About 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

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 (PubChem CID 146621385) has the molecular formula C27H25BrN8O and a molecular weight of 557.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID146621385
Molecular FormulaC27H25BrN8O
Molecular Weight557.46 g/mol
Exact Mass556.13
IUPAC Name1-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
SMILESC=C(Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1)Nc1cc(Br)ccc1OC
InChIInChI=1S/C27H25BrN8O/c1-17(33-23-13-20(28)9-10-24(23)37-3)32-21-8-4-7-19(12-21)25-34-26(22-16-31-36(2)27(22)35-25)30-15-18-6-5-11-29-14-18/h4-14,16,32-33H,1,15H2,2-3H3,(H,30,34,35)
InChIKeyRRPFIFQWUPTCAE-UHFFFAOYSA-N
XLogP5.80
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]thiourea
CID 147013638
1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 146621396
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
N'-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)-N-pyridin-3-ylethane-1,2-diamine
CID 56891402
6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56689077
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-(5-bromo-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)indol-5-yl]urea
CID 69498250
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
5-[[6-hydroxy-7-methoxy-2-[3-(pyridin-3-ylmethylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylic acid
CID 67136739
4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
CID 175315839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Nc1cccc(-c2nc(NCc3cccnc3)c3cnn(C)c3n2)c1)Nc1cc(Br)ccc1OC.
What is the InChIKey of 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?
The InChIKey is RRPFIFQWUPTCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN8O/c1-17(33-23-13-20(28)9-10-24(23)37-3)32-21-8-4-7-19(12-21)25-34-26(22-16-31-36(2)27(22)35-25)30-15-18-6-5-11-29-14-18/h4-14,16,32-33H,1,15H2,2-3H3,(H,30,34,35).
What are the key properties of 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?
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 has a molecular weight of 557.46 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146621385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).