3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C21H17Br2ClN10O — CID 162131082

IUPAC3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3n[nH]c(Br)c13)C=NC2.Clc1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C16H15BrN6O.C5H2BrClN4/c1-8(2)24-12-4-10-6-18-5-9(10)3-11(12)21-15-13-14(17)22-23-16(13)20-7-19-15;6-3-2-4(7)8-1-9-5(2)11-10-3/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21,22,23);1H,(H,8,9,10,11)
InChIKeyZIRBOPFZDQOHCR-UHFFFAOYSA-N
MW620.70 g/mol
LogP5.35
Rot. Bonds4

About 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162131082) has the molecular formula C21H17Br2ClN10O and a molecular weight of 620.70 g/mol. Its IUPAC name is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162131082
Molecular FormulaC21H17Br2ClN10O
Molecular Weight620.70 g/mol
Exact Mass617.96
IUPAC Name3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Oc1cc2c(cc1Nc1ncnc3n[nH]c(Br)c13)C=NC2.Clc1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C16H15BrN6O.C5H2BrClN4/c1-8(2)24-12-4-10-6-18-5-9(10)3-11(12)21-15-13-14(17)22-23-16(13)20-7-19-15;6-3-2-4(7)8-1-9-5(2)11-10-3/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21,22,23);1H,(H,8,9,10,11)
InChIKeyZIRBOPFZDQOHCR-UHFFFAOYSA-N
XLogP5.35
TPSA142.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-methyl-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159402019
6-chloro-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162217583
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896682
N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896683
N,N-dimethyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 159712604
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753
N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158611782
6-propan-2-yloxy-1H-isoindol-5-amine
CID 159530417
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605
N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
CID 70648662
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159294289

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 162131082) is 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1cc2c(cc1Nc1ncnc3n[nH]c(Br)c13)C=NC2.Clc1ncnc2n[nH]c(Br)c12.
What is the InChIKey of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZIRBOPFZDQOHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O.C5H2BrClN4/c1-8(2)24-12-4-10-6-18-5-9(10)3-11(12)21-15-13-14(17)22-23-16(13)20-7-19-15;6-3-2-4(7)8-1-9-5(2)11-10-3/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21,22,23);1H,(H,8,9,10,11).
What are the key properties of 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 620.70 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine;3-bromo-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162131082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).