(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C22H29N5O4 — CID 7585997

IUPAC(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1
InChIInChI=1S/C22H29N5O4/c1-13(2)10-27-20(28)18-19(24(4)22(27)29)23-21-25(11-14(3)12-26(18)21)16-9-15(30-5)7-8-17(16)31-6/h7-9,13-14H,10-12H2,1-6H3/t14-/m0/s1
InChIKeyIUTWEPUVENJNOG-AWEZNQCLSA-N
MW427.51 g/mol
LogP2.36
Rot. Bonds5

About (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7585997) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID7585997
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1
InChIInChI=1S/C22H29N5O4/c1-13(2)10-27-20(28)18-19(24(4)22(27)29)23-21-25(11-14(3)12-26(18)21)16-9-15(30-5)7-8-17(16)31-6/h7-9,13-14H,10-12H2,1-6H3/t14-/m0/s1
InChIKeyIUTWEPUVENJNOG-AWEZNQCLSA-N
XLogP2.36
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 41434383
(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464610
9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3397508
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008904
(7S)-9-(2-methoxy-5-methylphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7586007
(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106423
(7S)-9-(5-chloro-2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585983
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464613
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585977
3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6485463
2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7586036
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106421

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7585997) is (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(OC)c(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1.
What is the InChIKey of (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is IUTWEPUVENJNOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-13(2)10-27-20(28)18-19(24(4)22(27)29)23-21-25(11-14(3)12-26(18)21)16-9-15(30-5)7-8-17(16)31-6/h7-9,13-14H,10-12H2,1-6H3/t14-/m0/s1.
What are the key properties of (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 427.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).