(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H21ClFN5O2 — CID 40892973

IUPAC(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1
InChIInChI=1S/C23H21ClFN5O2/c1-14-11-28(18-9-5-16(24)6-10-18)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-15-3-7-17(25)8-4-15/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyBSYCEVSXEHOXRM-AWEZNQCLSA-N
MW453.91 g/mol
LogP3.53
Rot. Bonds3

About (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40892973) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID40892973
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1
InChIInChI=1S/C23H21ClFN5O2/c1-14-11-28(18-9-5-16(24)6-10-18)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-15-3-7-17(25)8-4-15/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1
InChIKeyBSYCEVSXEHOXRM-AWEZNQCLSA-N
XLogP3.53
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892974
9-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 82018313
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464556
(7R)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929510
(7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000366
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151462
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
9-(4-fluorophenyl)-1,7-dimethyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4973037
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3624660

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40892973) is (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1.
What is the InChIKey of (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is BSYCEVSXEHOXRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-14-11-28(18-9-5-16(24)6-10-18)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-15-3-7-17(25)8-4-15/h3-10,14H,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 453.91 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40892973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).