methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate

C20H19ClN6O3 — CID 137253804

IUPACmethyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C4CCC(O)C4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H19ClN6O3/c1-30-20(29)9-2-5-12-13(6-9)25-17(15(12)21)16-14-18(22)23-8-24-19(14)27(26-16)10-3-4-11(28)7-10/h2,5-6,8,10-11,25,28H,3-4,7H2,1H3,(H2,22,23,24)
InChIKeyRKFVAJQLGSZEDW-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate

methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate (PubChem CID 137253804) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
PubChem CID137253804
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Namemethyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C4CCC(O)C4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H19ClN6O3/c1-30-20(29)9-2-5-12-13(6-9)25-17(15(12)21)16-14-18(22)23-8-24-19(14)27(26-16)10-3-4-11(28)7-10/h2,5-6,8,10-11,25,28H,3-4,7H2,1H3,(H2,22,23,24)
InChIKeyRKFVAJQLGSZEDW-UHFFFAOYSA-N
XLogP3.08
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
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
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
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1H-indole-2-carboxamide
CID 126717890
1-(azetidin-3-yl)-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254518
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
CID 154638056
N-[[4-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
CID 126717902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate (CID 137253804) is methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate is COC(=O)c1ccc2c(Cl)c(-c3nn(C4CCC(O)C4)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The InChIKey is RKFVAJQLGSZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-30-20(29)9-2-5-12-13(6-9)25-17(15(12)21)16-14-18(22)23-8-24-19(14)27(26-16)10-3-4-11(28)7-10/h2,5-6,8,10-11,25,28H,3-4,7H2,1H3,(H2,22,23,24).
What are the key properties of methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate has a molecular weight of 426.86 g/mol, XLogP of 3.08, 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-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate is sourced from PubChem (CID 137253804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).