[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

C23H26FN5O4S — CID 138635248

IUPAC[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H26FN5O4S/c1-14-18(19-20(27-23(2)6-7-23)25-13-26-21(19)33-14)22(30)29-10-8-28(9-11-29)17-5-4-15(12-16(17)24)34(3,31)32/h4-5,12-13H,6-11H2,1-3H3,(H,25,26,27)
InChIKeyKUEPZGZKWIYCNN-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.00
Rot. Bonds5

About [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 138635248) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID138635248
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H26FN5O4S/c1-14-18(19-20(27-23(2)6-7-23)25-13-26-21(19)33-14)22(30)29-10-8-28(9-11-29)17-5-4-15(12-16(17)24)34(3,31)32/h4-5,12-13H,6-11H2,1-3H3,(H,25,26,27)
InChIKeyKUEPZGZKWIYCNN-UHFFFAOYSA-N
XLogP3.00
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 164938832
[4-(2-fluorophenoxy)piperidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635379
[4-(2-methoxyethyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635945
[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 138665661
[6-(fluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635798
(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635454
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352
[4-[5-(fluoromethoxy)pyrimidin-2-yl]piperidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635250
[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]-[4-(1-propan-2-ylpyrazol-3-yl)piperidin-1-yl]methanone
CID 138635633
N-tert-butyl-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
CID 138635366
[4-(cyclopropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635765
[3-[4-(fluoromethoxy)phenyl]pyrrolidin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635405

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone (CID 138635248) is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is KUEPZGZKWIYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-14-18(19-20(27-23(2)6-7-23)25-13-26-21(19)33-14)22(30)29-10-8-28(9-11-29)17-5-4-15(12-16(17)24)34(3,31)32/h4-5,12-13H,6-11H2,1-3H3,(H,25,26,27).
What are the key properties of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone?
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 487.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 138635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).