1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O — CID 138522946

IUPAC1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C28H33N7O/c1-17(2)34-25(36)21-15-31-26(32-19-6-7-22-18(12-19)14-29-16-28(22)9-10-28)33-24(21)35(34)20-8-11-30-23(13-20)27(3,4)5/h6-8,11-13,15,17,29H,9-10,14,16H2,1-5H3,(H,31,32,33)
InChIKeyOKWKDAOXQFOHLL-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.73
Rot. Bonds4

About 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138522946) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138522946
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C28H33N7O/c1-17(2)34-25(36)21-15-31-26(32-19-6-7-22-18(12-19)14-29-16-28(22)9-10-28)33-24(21)35(34)20-8-11-30-23(13-20)27(3,4)5/h6-8,11-13,15,17,29H,9-10,14,16H2,1-5H3,(H,31,32,33)
InChIKeyOKWKDAOXQFOHLL-UHFFFAOYSA-N
XLogP4.73
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138522946) is 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is OKWKDAOXQFOHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-17(2)34-25(36)21-15-31-26(32-19-6-7-22-18(12-19)14-29-16-28(22)9-10-28)33-24(21)35(34)20-8-11-30-23(13-20)27(3,4)5/h6-8,11-13,15,17,29H,9-10,14,16H2,1-5H3,(H,31,32,33).
What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 483.62 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138522946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).