2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

C23H21F2N5O2 — CID 44565136

IUPAC2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1
InChIInChI=1S/C23H21F2N5O2/c1-32-16-5-2-4-15(10-16)30-21-20(12-27-22(28-21)26-11-14-8-9-14)29(23(30)31)13-17-18(24)6-3-7-19(17)25/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,26,27,28)
InChIKeyFUIDWXLLDCWFBC-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.74
Rot. Bonds7

About 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565136) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565136
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1
InChIInChI=1S/C23H21F2N5O2/c1-32-16-5-2-4-15(10-16)30-21-20(12-27-22(28-21)26-11-14-8-9-14)29(23(30)31)13-17-18(24)6-3-7-19(17)25/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,26,27,28)
InChIKeyFUIDWXLLDCWFBC-UHFFFAOYSA-N
XLogP3.74
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (CID 44565136) is 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1.
What is the InChIKey of 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is FUIDWXLLDCWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-32-16-5-2-4-15(10-16)30-21-20(12-27-22(28-21)26-11-14-8-9-14)29(23(30)31)13-17-18(24)6-3-7-19(17)25/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,26,27,28).
What are the key properties of 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 437.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-7-[(2,6-difluorophenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).