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

C19H21ClN8 — CID 137254496

IUPAC3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2CCN1CCCCC1
InChIInChI=1S/C19H21ClN8/c20-14-12-5-4-6-22-18(12)25-16(14)15-13-17(21)23-11-24-19(13)28(26-15)10-9-27-7-2-1-3-8-27/h4-6,11H,1-3,7-10H2,(H,22,25)(H2,21,23,24)
InChIKeyZXZCBCGOHAIADY-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.09
Rot. Bonds4

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

3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137254496) has the molecular formula C19H21ClN8 and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137254496
Molecular FormulaC19H21ClN8
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2CCN1CCCCC1
InChIInChI=1S/C19H21ClN8/c20-14-12-5-4-6-22-18(12)25-16(14)15-13-17(21)23-11-24-19(13)28(26-15)10-9-27-7-2-1-3-8-27/h4-6,11H,1-3,7-10H2,(H,22,25)(H2,21,23,24)
InChIKeyZXZCBCGOHAIADY-UHFFFAOYSA-N
XLogP3.09
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 137254496) is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1[nH]c3ncccc3c1Cl)nn2CCN1CCCCC1.
What is the InChIKey of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZXZCBCGOHAIADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8/c20-14-12-5-4-6-22-18(12)25-16(14)15-13-17(21)23-11-24-19(13)28(26-15)10-9-27-7-2-1-3-8-27/h4-6,11H,1-3,7-10H2,(H,22,25)(H2,21,23,24).
What are the key properties of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 396.89 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137254496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).