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

C21H26ClN9 — CID 137249595

IUPAC3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCN(CCn2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H26ClN9/c1-29(2)13-5-8-30(9-6-13)10-11-31-21-15(19(23)25-12-26-21)17(28-31)18-16(22)14-4-3-7-24-20(14)27-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyBYLSDOKUWICZPL-UHFFFAOYSA-N
MW439.96 g/mol
LogP2.63
Rot. Bonds5

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

3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137249595) has the molecular formula C21H26ClN9 and a molecular weight of 439.96 g/mol. Its IUPAC name is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137249595
Molecular FormulaC21H26ClN9
Molecular Weight439.96 g/mol
Exact Mass439.20
IUPAC Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCN(CCn2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H26ClN9/c1-29(2)13-5-8-30(9-6-13)10-11-31-21-15(19(23)25-12-26-21)17(28-31)18-16(22)14-4-3-7-24-20(14)27-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyBYLSDOKUWICZPL-UHFFFAOYSA-N
XLogP2.63
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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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-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 137249595) is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]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-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN(C)C1CCN(CCn2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BYLSDOKUWICZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9/c1-29(2)13-5-8-30(9-6-13)10-11-31-21-15(19(23)25-12-26-21)17(28-31)18-16(22)14-4-3-7-24-20(14)27-18/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.96 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137249595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).