methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride

C20H21Cl2N7O2 — CID 138522632

IUPACmethyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C4CCNCC4)c4ncnc(N)c34)[nH]c2c1.Cl
InChIInChI=1S/C20H20ClN7O2.ClH/c1-30-20(29)10-2-3-12-13(8-10)26-17(15(12)21)16-14-18(22)24-9-25-19(14)28(27-16)11-4-6-23-7-5-11;/h2-3,8-9,11,23,26H,4-7H2,1H3,(H2,22,24,25);1H
InChIKeyYXMMAVGJQNAACL-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.34
Rot. Bonds3

About methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride

methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride (PubChem CID 138522632) has the molecular formula C20H21Cl2N7O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
PubChem CID138522632
Molecular FormulaC20H21Cl2N7O2
Molecular Weight462.34 g/mol
Exact Mass461.11
IUPAC Namemethyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C4CCNCC4)c4ncnc(N)c34)[nH]c2c1.Cl
InChIInChI=1S/C20H20ClN7O2.ClH/c1-30-20(29)10-2-3-12-13(8-10)26-17(15(12)21)16-14-18(22)24-9-25-19(14)28(27-16)11-4-6-23-7-5-11;/h2-3,8-9,11,23,26H,4-7H2,1H3,(H2,22,24,25);1H
InChIKeyYXMMAVGJQNAACL-UHFFFAOYSA-N
XLogP3.34
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804
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
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-yl)-1H-indole-6-carboxamide
CID 138522584
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
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
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide
CID 22347117
3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611389
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride (CID 138522632) is methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride is COC(=O)c1ccc2c(Cl)c(-c3nn(C4CCNCC4)c4ncnc(N)c34)[nH]c2c1.Cl.
What is the InChIKey of methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride?
The InChIKey is YXMMAVGJQNAACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2.ClH/c1-30-20(29)10-2-3-12-13(8-10)26-17(15(12)21)16-14-18(22)24-9-25-19(14)28(27-16)11-4-6-23-7-5-11;/h2-3,8-9,11,23,26H,4-7H2,1H3,(H2,22,24,25);1H.
What are the key properties of methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride?
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride has a molecular weight of 462.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride is sourced from PubChem (CID 138522632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).