tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H38FN7O4 — CID 175733354

IUPACtert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccc(F)c(C(C)(O)C2CC2)n1
InChIInChI=1S/C32H38FN7O4/c1-18(2)39-28(41)23-16-34-29(35-22-10-7-19-13-14-38(17-20(19)15-22)30(42)44-31(3,4)5)37-27(23)40(39)25-12-11-24(33)26(36-25)32(6,43)21-8-9-21/h7,10-12,15-16,18,21,43H,8-9,13-14,17H2,1-6H3,(H,34,35,37)
InChIKeyNRFQARUOMACIKC-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175733354) has the molecular formula C32H38FN7O4 and a molecular weight of 603.70 g/mol. Its IUPAC name is tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175733354
Molecular FormulaC32H38FN7O4
Molecular Weight603.70 g/mol
Exact Mass603.30
IUPAC Nametert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccc(F)c(C(C)(O)C2CC2)n1
InChIInChI=1S/C32H38FN7O4/c1-18(2)39-28(41)23-16-34-29(35-22-10-7-19-13-14-38(17-20(19)15-22)30(42)44-31(3,4)5)37-27(23)40(39)25-12-11-24(33)26(36-25)32(6,43)21-8-9-21/h7,10-12,15-16,18,21,43H,8-9,13-14,17H2,1-6H3,(H,34,35,37)
InChIKeyNRFQARUOMACIKC-UHFFFAOYSA-N
XLogP5.35
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[1-(1-cyclopropylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523027
tert-butyl 7-[[1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 155191063
tert-butyl 7-[[1-(4-tert-butyl-2-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138522972
tert-butyl 6-[[1-(1-tert-butylpyrazol-3-yl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523005
tert-butyl 7-[[1-(3-cyano-4-fluorophenyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-fluoro-5-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile;hydrochloride
CID 175733357
tert-butyl 6-[[1-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138522898
tert-butyl 6-[(3-oxo-2-propan-2-yl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138523196
tert-butyl 6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163261278
tert-butyl 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-1H-isoquinoline-2-carboxylate
CID 137464043
tert-butyl 1,1-dimethyl-6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydroisoquinoline-2-carboxylate
CID 138523150
2-[3-fluoro-6-[3-oxo-2-propan-2-yl-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
CID 155203090
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[1-[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-methyl-N-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]methanesulfonamide;N-methyl-N-[6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methanesulfonamide;dihydrochloride
CID 161390779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175733354) is tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccc(F)c(C(C)(O)C2CC2)n1.
What is the InChIKey of tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NRFQARUOMACIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O4/c1-18(2)39-28(41)23-16-34-29(35-22-10-7-19-13-14-38(17-20(19)15-22)30(42)44-31(3,4)5)37-27(23)40(39)25-12-11-24(33)26(36-25)32(6,43)21-8-9-21/h7,10-12,15-16,18,21,43H,8-9,13-14,17H2,1-6H3,(H,34,35,37).
What are the key properties of tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[1-[6-(1-cyclopropyl-1-hydroxyethyl)-5-fluoro-2-pyridinyl]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175733354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).