1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H29N7O — CID 138522917

IUPAC1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C25H29N7O/c1-5-31-23(33)20-15-28-24(29-18-7-6-17-14-26-10-8-16(17)12-18)30-22(20)32(31)19-9-11-27-21(13-19)25(2,3)4/h6-7,9,11-13,15,26H,5,8,10,14H2,1-4H3,(H,28,29,30)
InChIKeyXKPZLZCIHXBHMG-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.68
Rot. Bonds4

About 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138522917) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138522917
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C25H29N7O/c1-5-31-23(33)20-15-28-24(29-18-7-6-17-14-26-10-8-16(17)12-18)30-22(20)32(31)19-9-11-27-21(13-19)25(2,3)4/h6-7,9,11-13,15,26H,5,8,10,14H2,1-4H3,(H,28,29,30)
InChIKeyXKPZLZCIHXBHMG-UHFFFAOYSA-N
XLogP3.68
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethyl-1-[2-[2-(methylamino)propan-2-yl]-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536550
1-(2-tert-butyl-4-pyridinyl)-6-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536169
2-ethyl-1-(2-propan-2-yl-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165086845
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 164816672
1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536970
1-(2-tert-butyl-1,3-oxazol-5-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536538
1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536634
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
1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-(5,6,7,8-tetrahydro-1,7-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537495
2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138538276
1-[2-(3-fluoro-2-hydroxybutan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 164971358
1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203084

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138522917) is 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XKPZLZCIHXBHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-5-31-23(33)20-15-28-24(29-18-7-6-17-14-26-10-8-16(17)12-18)30-22(20)32(31)19-9-11-27-21(13-19)25(2,3)4/h6-7,9,11-13,15,26H,5,8,10,14H2,1-4H3,(H,28,29,30).
What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 443.56 g/mol, XLogP of 3.68, 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-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138522917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).