6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C33H30N10O2 — CID 54752606

IUPAC6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2nc(N)c(C#N)c(-c3ccccc3OCCCCCOc3ccccc3-c3c(C#N)c(N)nc4n[nH]c(C)c34)c12
InChIInChI=1S/C33H30N10O2/c1-18-26-28(22(16-34)30(36)38-32(26)42-40-18)20-10-4-6-12-24(20)44-14-8-3-9-15-45-25-13-7-5-11-21(25)29-23(17-35)31(37)39-33-27(29)19(2)41-43-33/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H3,36,38,40,42)(H3,37,39,41,43)
InChIKeyTXRLDJUUAOPGJR-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.72
Rot. Bonds10

About 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 54752606) has the molecular formula C33H30N10O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID54752606
Molecular FormulaC33H30N10O2
Molecular Weight598.67 g/mol
Exact Mass598.26
IUPAC Name6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2nc(N)c(C#N)c(-c3ccccc3OCCCCCOc3ccccc3-c3c(C#N)c(N)nc4n[nH]c(C)c34)c12
InChIInChI=1S/C33H30N10O2/c1-18-26-28(22(16-34)30(36)38-32(26)42-40-18)20-10-4-6-12-24(20)44-14-8-3-9-15-45-25-13-7-5-11-21(25)29-23(17-35)31(37)39-33-27(29)19(2)41-43-33/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H3,36,38,40,42)(H3,37,39,41,43)
InChIKeyTXRLDJUUAOPGJR-UHFFFAOYSA-N
XLogP5.72
TPSA201.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 54752600
3,6-diamino-4-[4-(3,6-diamino-5-cyano-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 162650950
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
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CID 748947
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CID 56876842
3-amino-4-methyl-6-(2-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 46206259
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CID 5230485
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CID 3464758
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CID 7353515
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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 54752606) is 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is Cc1[nH]nc2nc(N)c(C#N)c(-c3ccccc3OCCCCCOc3ccccc3-c3c(C#N)c(N)nc4n[nH]c(C)c34)c12.
What is the InChIKey of 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is TXRLDJUUAOPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N10O2/c1-18-26-28(22(16-34)30(36)38-32(26)42-40-18)20-10-4-6-12-24(20)44-14-8-3-9-15-45-25-13-7-5-11-21(25)29-23(17-35)31(37)39-33-27(29)19(2)41-43-33/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H3,36,38,40,42)(H3,37,39,41,43).
What are the key properties of 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 598.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[2-[5-[2-(6-amino-5-cyano-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]pentoxy]phenyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 54752606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).