methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate

C26H30N8O3 — CID 138536476

IUPACmethyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)N(C)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)ccn1
InChIInChI=1S/C26H30N8O3/c1-16(2)33-24(35)22-14-29-25(30-19-6-5-18-13-27-9-7-17(18)11-19)31-23(22)34(33)21-8-10-28-20(12-21)15-32(3)26(36)37-4/h5-6,8,10-12,14,16,27H,7,9,13,15H2,1-4H3,(H,29,30,31)
InChIKeyZQJFGHOBNNTNRI-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.15
Rot. Bonds6

About methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate

methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate (PubChem CID 138536476) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate
PubChem CID138536476
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Namemethyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)N(C)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)ccn1
InChIInChI=1S/C26H30N8O3/c1-16(2)33-24(35)22-14-29-25(30-19-6-5-18-13-27-9-7-17(18)11-19)31-23(22)34(33)21-8-10-28-20(12-21)15-32(3)26(36)37-4/h5-6,8,10-12,14,16,27H,7,9,13,15H2,1-4H3,(H,29,30,31)
InChIKeyZQJFGHOBNNTNRI-UHFFFAOYSA-N
XLogP3.15
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 155191128
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
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-[2-[[ethyl(propan-2-yl)amino]methyl]-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536790
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-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536634
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 methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate (CID 138536476) is methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate is COC(=O)N(C)Cc1cc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)ccn1.
What is the InChIKey of methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate?
The InChIKey is ZQJFGHOBNNTNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-16(2)33-24(35)22-14-29-25(30-19-6-5-18-13-27-9-7-17(18)11-19)31-23(22)34(33)21-8-10-28-20(12-21)15-32(3)26(36)37-4/h5-6,8,10-12,14,16,27H,7,9,13,15H2,1-4H3,(H,29,30,31).
What are the key properties of methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate?
methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate has a molecular weight of 502.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 138536476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).