N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C21H17N7O — CID 162176008

IUPACN-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccccn2)cc1Nc1ncnc2n[nH]c(C3=NCC=C3)c12
InChIInChI=1S/C21H17N7O/c1-29-17-8-7-13(14-5-2-3-9-22-14)11-16(17)26-20-18-19(15-6-4-10-23-15)27-28-21(18)25-12-24-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyNMMILVKEMBODOR-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162176008) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162176008
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC NameN-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccccn2)cc1Nc1ncnc2n[nH]c(C3=NCC=C3)c12
InChIInChI=1S/C21H17N7O/c1-29-17-8-7-13(14-5-2-3-9-22-14)11-16(17)26-20-18-19(15-6-4-10-23-15)27-28-21(18)25-12-24-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyNMMILVKEMBODOR-UHFFFAOYSA-N
XLogP3.53
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[5-(furan-2-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 121487957
3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 163890856
3-cyclopenta-1,4-dien-1-yl-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-(1H-pyrrol-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 160780917
fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 145388033
3-(4-methoxyphenyl)-N-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 19082673
N-(5-chloro-2-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 110435164
1-(2-methoxy-5-pyridin-2-ylphenyl)-N-methylmethanamine
CID 63680782
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 131967725
3-(furan-2-yl)-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 160648905
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]ethanamine
CID 63679441
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 162176008) is N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2ccccn2)cc1Nc1ncnc2n[nH]c(C3=NCC=C3)c12.
What is the InChIKey of N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NMMILVKEMBODOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c1-29-17-8-7-13(14-5-2-3-9-22-14)11-16(17)26-20-18-19(15-6-4-10-23-15)27-28-21(18)25-12-24-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 383.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162176008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).