[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea

C24H26N8O2 — CID 138537993

IUPAC[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(NC(N)=O)c1
InChIInChI=1S/C24H26N8O2/c1-14(2)31-22(33)20-13-27-24(29-18-7-6-15-8-9-26-12-16(15)10-18)30-21(20)32(31)19-5-3-4-17(11-19)28-23(25)34/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H3,25,28,34)(H,27,29,30)
InChIKeyQFLXVAODKLOYAU-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.04
Rot. Bonds5

About [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea

[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea (PubChem CID 138537993) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea
PubChem CID138537993
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(NC(N)=O)c1
InChIInChI=1S/C24H26N8O2/c1-14(2)31-22(33)20-13-27-24(29-18-7-6-15-8-9-26-12-16(15)10-18)30-21(20)32(31)19-5-3-4-17(11-19)28-23(25)34/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H3,25,28,34)(H,27,29,30)
InChIKeyQFLXVAODKLOYAU-UHFFFAOYSA-N
XLogP3.04
TPSA131.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea with MolForge

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Related Compounds

1-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
1-[6-(1-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536056
N-methyl-N-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 138553832
2-propan-2-yl-1-(2-propan-2-yloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535966
1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537183
2-propan-2-yl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536273
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537177
1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537185
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536036
1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536040
1-[6-(2-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536577

Frequently Asked Questions

What is the IUPAC name of [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea?
The IUPAC name of [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea (CID 138537993) is [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea.
What is the SMILES notation for [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea?
The canonical SMILES for [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(NC(N)=O)c1.
What is the InChIKey of [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea?
The InChIKey is QFLXVAODKLOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-14(2)31-22(33)20-13-27-24(29-18-7-6-15-8-9-26-12-16(15)10-18)30-21(20)32(31)19-5-3-4-17(11-19)28-23(25)34/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H3,25,28,34)(H,27,29,30).
What are the key properties of [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea?
[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea has a molecular weight of 458.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea is sourced from PubChem (CID 138537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).