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

C15H13ClN8 — CID 137254518

IUPAC1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2C1CNC1
InChIInChI=1S/C15H13ClN8/c16-10-8-2-1-3-19-14(8)22-12(10)11-9-13(17)20-6-21-15(9)24(23-11)7-4-18-5-7/h1-3,6-7,18H,4-5H2,(H,19,22)(H2,17,20,21)
InChIKeyNDMARUIKHLWZGF-UHFFFAOYSA-N
MW340.78 g/mol
LogP1.75
Rot. Bonds2

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

1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137254518) has the molecular formula C15H13ClN8 and a molecular weight of 340.78 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137254518
Molecular FormulaC15H13ClN8
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2C1CNC1
InChIInChI=1S/C15H13ClN8/c16-10-8-2-1-3-19-14(8)22-12(10)11-9-13(17)20-6-21-15(9)24(23-11)7-4-18-5-7/h1-3,6-7,18H,4-5H2,(H,19,22)(H2,17,20,21)
InChIKeyNDMARUIKHLWZGF-UHFFFAOYSA-N
XLogP1.75
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-butan-2-yl-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254510
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804
1-(azetidin-3-yl)-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 174628107
1-(azetidin-3-yl)-3-phenoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 59633757
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641
3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633771
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 137254518) is 1-(azetidin-3-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-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2C1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NDMARUIKHLWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN8/c16-10-8-2-1-3-19-14(8)22-12(10)11-9-13(17)20-6-21-15(9)24(23-11)7-4-18-5-7/h1-3,6-7,18H,4-5H2,(H,19,22)(H2,17,20,21).
What are the key properties of 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 340.78 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137254518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).