1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione

C23H22Cl2N6O3 — CID 129249452

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(C3CC3CO)c2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C23H22Cl2N6O3/c1-29-19-20(28-22(29)27-14-5-6-26-18(9-14)15-8-13(15)11-32)30(2)23(34)31(21(19)33)10-12-3-4-16(24)17(25)7-12/h3-7,9,13,15,32H,8,10-11H2,1-2H3,(H,26,27,28)
InChIKeyKELVHHVUVVTOMI-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.02
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249452) has the molecular formula C23H22Cl2N6O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129249452
Molecular FormulaC23H22Cl2N6O3
Molecular Weight501.37 g/mol
Exact Mass500.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(C3CC3CO)c2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C23H22Cl2N6O3/c1-29-19-20(28-22(29)27-14-5-6-26-18(9-14)15-8-13(15)11-32)30(2)23(34)31(21(19)33)10-12-3-4-16(24)17(25)7-12/h3-7,9,13,15,32H,8,10-11H2,1-2H3,(H,26,27,28)
InChIKeyKELVHHVUVVTOMI-UHFFFAOYSA-N
XLogP3.02
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione (CID 129249452) is 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione is Cn1c(Nc2ccnc(C3CC3CO)c2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is KELVHHVUVVTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3/c1-29-19-20(28-22(29)27-14-5-6-26-18(9-14)15-8-13(15)11-32)30(2)23(34)31(21(19)33)10-12-3-4-16(24)17(25)7-12/h3-7,9,13,15,32H,8,10-11H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 501.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-[[2-[2-(hydroxymethyl)cyclopropyl]-4-pyridinyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).