methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C21H19BrN8O4 — CID 166695284

IUPACmethyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc(NCc2cnoc2C)c2c(n1)c(Br)nn2Cc1ccc(C#N)cc1OC
InChIInChI=1S/C21H19BrN8O4/c1-11-14(9-25-34-11)8-24-19-17-16(26-20(27-19)28-21(31)33-3)18(22)29-30(17)10-13-5-4-12(7-23)6-15(13)32-2/h4-6,9H,8,10H2,1-3H3,(H2,24,26,27,28,31)
InChIKeyDFCRCQGQQWTOGW-UHFFFAOYSA-N
MW527.34 g/mol
LogP3.60
Rot. Bonds7

About methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 166695284) has the molecular formula C21H19BrN8O4 and a molecular weight of 527.34 g/mol. Its IUPAC name is methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID166695284
Molecular FormulaC21H19BrN8O4
Molecular Weight527.34 g/mol
Exact Mass526.07
IUPAC Namemethyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc(NCc2cnoc2C)c2c(n1)c(Br)nn2Cc1ccc(C#N)cc1OC
InChIInChI=1S/C21H19BrN8O4/c1-11-14(9-25-34-11)8-24-19-17-16(26-20(27-19)28-21(31)33-3)18(22)29-30(17)10-13-5-4-12(7-23)6-15(13)32-2/h4-6,9H,8,10H2,1-3H3,(H2,24,26,27,28,31)
InChIKeyDFCRCQGQQWTOGW-UHFFFAOYSA-N
XLogP3.60
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate with MolForge

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Related Compounds

7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 165370774
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
tert-butyl N-[(2R)-1-(4-cyano-2-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 129196909
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
methyl N-(4-cyano-2-ethylphenyl)carbamate
CID 154930446
N-(4-cyano-2-methoxyphenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 154780004
N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329155
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
2-N-[1-[(4-cyano-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171660

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 166695284) is methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is COC(=O)Nc1nc(NCc2cnoc2C)c2c(n1)c(Br)nn2Cc1ccc(C#N)cc1OC.
What is the InChIKey of methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is DFCRCQGQQWTOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8O4/c1-11-14(9-25-34-11)8-24-19-17-16(26-20(27-19)28-21(31)33-3)18(22)29-30(17)10-13-5-4-12(7-23)6-15(13)32-2/h4-6,9H,8,10H2,1-3H3,(H2,24,26,27,28,31).
What are the key properties of methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 527.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-1-[(4-cyano-2-methoxyphenyl)methyl]-7-[(5-methyl-1,2-oxazol-4-yl)methylamino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 166695284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).