1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C23H25N7OS — CID 155191036

IUPAC1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1csc(C2CC2)n1
InChIInChI=1S/C23H25N7OS/c1-13(2)29-22(31)18-11-25-23(26-17-6-5-16-10-24-8-7-15(16)9-17)28-20(18)30(29)19-12-32-21(27-19)14-3-4-14/h5-6,9,11-14,24H,3-4,7-8,10H2,1-2H3,(H,25,26,28)
InChIKeySLISOYBFTLKCBT-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.89
Rot. Bonds5

About 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191036) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155191036
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1csc(C2CC2)n1
InChIInChI=1S/C23H25N7OS/c1-13(2)29-22(31)18-11-25-23(26-17-6-5-16-10-24-8-7-15(16)9-17)28-20(18)30(29)19-12-32-21(27-19)14-3-4-14/h5-6,9,11-14,24H,3-4,7-8,10H2,1-2H3,(H,25,26,28)
InChIKeySLISOYBFTLKCBT-UHFFFAOYSA-N
XLogP3.89
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 155191036) is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1csc(C2CC2)n1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SLISOYBFTLKCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-13(2)29-22(31)18-11-25-23(26-17-6-5-16-10-24-8-7-15(16)9-17)28-20(18)30(29)19-12-32-21(27-19)14-3-4-14/h5-6,9,11-14,24H,3-4,7-8,10H2,1-2H3,(H,25,26,28).
What are the key properties of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 447.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).