6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C22H21ClN8O2 — CID 138536330

IUPAC6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3cc(Cl)c4cn[nH]c4c3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C22H21ClN8O2/c1-4-30-20(32)14-10-24-21(26-12-8-15(23)13-11-25-29-16(13)9-12)28-19(14)31(30)18-7-5-6-17(27-18)22(2,3)33/h5-11,33H,4H2,1-3H3,(H,25,29)(H,24,26,28)
InChIKeyVCOYQDHTGYQAGE-UHFFFAOYSA-N
MW464.92 g/mol
LogP3.50
Rot. Bonds5

About 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536330) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138536330
Molecular FormulaC22H21ClN8O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3cc(Cl)c4cn[nH]c4c3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C22H21ClN8O2/c1-4-30-20(32)14-10-24-21(26-12-8-15(23)13-11-25-29-16(13)9-12)28-19(14)31(30)18-7-5-6-17(27-18)22(2,3)33/h5-11,33H,4H2,1-3H3,(H,25,29)(H,24,26,28)
InChIKeyVCOYQDHTGYQAGE-UHFFFAOYSA-N
XLogP3.50
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536418
2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523103
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(2H-isoindol-5-ylamino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 175023937
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153338790
6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydron;chloride
CID 146565998
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(pyridin-4-ylmethyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536453
2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138523168
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535896
1-(6-tert-butyl-2-pyridinyl)-2-ethyl-6-[(2,4,4,5-tetramethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536958
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 137464050

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 138536330) is 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3cc(Cl)c4cn[nH]c4c3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is VCOYQDHTGYQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-4-30-20(32)14-10-24-21(26-12-8-15(23)13-11-25-29-16(13)9-12)28-19(14)31(30)18-7-5-6-17(27-18)22(2,3)33/h5-11,33H,4H2,1-3H3,(H,25,29)(H,24,26,28).
What are the key properties of 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 464.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1H-indazol-6-yl)amino]-2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).