1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione

C18H23Cl2N5O3 — CID 129249257

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(N[C@H]1CCOC1)N2C
InChIInChI=1S/C18H23Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15,17,21-22H,5-6,8-9H2,1-2H3/t11-,14?,15?,17?/m0/s1
InChIKeyITPCOMPXLGFULO-WFVCENDPSA-N
MW428.32 g/mol
LogP1.28
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione (PubChem CID 129249257) has the molecular formula C18H23Cl2N5O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione
PubChem CID129249257
Molecular FormulaC18H23Cl2N5O3
Molecular Weight428.32 g/mol
Exact Mass427.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(N[C@H]1CCOC1)N2C
InChIInChI=1S/C18H23Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15,17,21-22H,5-6,8-9H2,1-2H3/t11-,14?,15?,17?/m0/s1
InChIKeyITPCOMPXLGFULO-WFVCENDPSA-N
XLogP1.28
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione (CID 129249257) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(N[C@H]1CCOC1)N2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione?
The InChIKey is ITPCOMPXLGFULO-WFVCENDPSA-N. The full InChI is InChI=1S/C18H23Cl2N5O3/c1-23-14-15(22-17(23)21-11-5-6-28-9-11)24(2)18(27)25(16(14)26)8-10-3-4-12(19)13(20)7-10/h3-4,7,11,14-15,17,21-22H,5-6,8-9H2,1-2H3/t11-,14?,15?,17?/m0/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione has a molecular weight of 428.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3S)-oxolan-3-yl]amino]-4,5,8,9-tetrahydropurine-2,6-dione is sourced from PubChem (CID 129249257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).