7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione

C27H30N4O3 — CID 46061214

IUPAC7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-27(2,3)20-12-10-18(11-13-20)15-29-17-28-24-23(29)25(32)30(16-19-8-9-19)26(33)31(24)21-6-5-7-22(14-21)34-4/h5-7,10-14,17,19H,8-9,15-16H2,1-4H3
InChIKeyTUYPVSCYMXIFKX-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.11
Rot. Bonds6

About 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione

7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46061214) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46061214
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-27(2,3)20-12-10-18(11-13-20)15-29-17-28-24-23(29)25(32)30(16-19-8-9-19)26(33)31(24)21-6-5-7-22(14-21)34-4/h5-7,10-14,17,19H,8-9,15-16H2,1-4H3
InChIKeyTUYPVSCYMXIFKX-UHFFFAOYSA-N
XLogP4.11
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione (CID 46061214) is 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(CC3CC3)c(=O)c3c2ncn3Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is TUYPVSCYMXIFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-27(2,3)20-12-10-18(11-13-20)15-29-17-28-24-23(29)25(32)30(16-19-8-9-19)26(33)31(24)21-6-5-7-22(14-21)34-4/h5-7,10-14,17,19H,8-9,15-16H2,1-4H3.
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione?
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 458.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46061214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).