(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C27H30FN5O3 — CID 93004481

IUPAC(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc(C)c1N1CCN(C(=O)CN2CC3=C(C2=O)[C@H](c2ccc(F)cc2)NC(=O)N3C)CC1
InChIInChI=1S/C27H30FN5O3/c1-17-5-4-6-18(2)25(17)32-13-11-31(12-14-32)22(34)16-33-15-21-23(26(33)35)24(29-27(36)30(21)3)19-7-9-20(28)10-8-19/h4-10,24H,11-16H2,1-3H3,(H,29,36)/t24-/m0/s1
InChIKeyLMCAKYAKBMUSNS-DEOSSOPVSA-N
MW491.57 g/mol
LogP2.58
Rot. Bonds4

About (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004481) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93004481
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc(C)c1N1CCN(C(=O)CN2CC3=C(C2=O)[C@H](c2ccc(F)cc2)NC(=O)N3C)CC1
InChIInChI=1S/C27H30FN5O3/c1-17-5-4-6-18(2)25(17)32-13-11-31(12-14-32)22(34)16-33-15-21-23(26(33)35)24(29-27(36)30(21)3)19-7-9-20(28)10-8-19/h4-10,24H,11-16H2,1-3H3,(H,29,36)/t24-/m0/s1
InChIKeyLMCAKYAKBMUSNS-DEOSSOPVSA-N
XLogP2.58
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4R)-4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004476
(4R)-4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004484
4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075524
1-methyl-4-(4-methylphenyl)-6-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075500
(4S)-1-ethyl-4-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93134344
6-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 45498002
N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004452
N-methyl-2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 46075491
N-methyl-2-[(4S)-1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 93004414
2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93134564
(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004490
4-(4-fluorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618748

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004481) is (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1cccc(C)c1N1CCN(C(=O)CN2CC3=C(C2=O)[C@H](c2ccc(F)cc2)NC(=O)N3C)CC1.
What is the InChIKey of (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is LMCAKYAKBMUSNS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-17-5-4-6-18(2)25(17)32-13-11-31(12-14-32)22(34)16-33-15-21-23(26(33)35)24(29-27(36)30(21)3)19-7-9-20(28)10-8-19/h4-10,24H,11-16H2,1-3H3,(H,29,36)/t24-/m0/s1.
What are the key properties of (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 491.57 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).