1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H16ClN7 — CID 137254510

IUPAC1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)n1nc(-c2[nH]c3ncccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C16H16ClN7/c1-3-8(2)24-16-10(14(18)20-7-21-16)12(23-24)13-11(17)9-5-4-6-19-15(9)22-13/h4-8H,3H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyBEADTZJXIQQPNG-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.58
Rot. Bonds3

About 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137254510) has the molecular formula C16H16ClN7 and a molecular weight of 341.81 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137254510
Molecular FormulaC16H16ClN7
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)n1nc(-c2[nH]c3ncccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C16H16ClN7/c1-3-8(2)24-16-10(14(18)20-7-21-16)12(23-24)13-11(17)9-5-4-6-19-15(9)22-13/h4-8H,3H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyBEADTZJXIQQPNG-UHFFFAOYSA-N
XLogP3.58
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254518
3-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
CID 137254483
3-naphthalen-1-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 54586371
1-[(2S)-butan-2-yl]-3-[4-[(2E)-penta-2,4-dien-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171801921
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 167297445
1-propan-2-yl-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905152
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 138522710
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 137254510) is 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCC(C)n1nc(-c2[nH]c3ncccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BEADTZJXIQQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7/c1-3-8(2)24-16-10(14(18)20-7-21-16)12(23-24)13-11(17)9-5-4-6-19-15(9)22-13/h4-8H,3H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 341.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137254510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).