5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

C23H22FN5S — CID 21011948

IUPAC5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3ncnc4scc(-c5ccc(F)cc5)c34)cc2)CC1
InChIInChI=1S/C23H22FN5S/c1-28-10-12-29(13-11-28)19-8-6-18(7-9-19)27-22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyHLZRSUQIGLYYAP-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.99
Rot. Bonds4

About 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21011948) has the molecular formula C23H22FN5S and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID21011948
Molecular FormulaC23H22FN5S
Molecular Weight419.53 g/mol
Exact Mass419.16
IUPAC Name5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3ncnc4scc(-c5ccc(F)cc5)c34)cc2)CC1
InChIInChI=1S/C23H22FN5S/c1-28-10-12-29(13-11-28)19-8-6-18(7-9-19)27-22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyHLZRSUQIGLYYAP-UHFFFAOYSA-N
XLogP4.99
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
CID 112501307
4-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenol
CID 29196418
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469
6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011969
5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332987
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010321
N-[(2R)-butan-2-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 92725820
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011976

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 21011948) is 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is CN1CCN(c2ccc(Nc3ncnc4scc(-c5ccc(F)cc5)c34)cc2)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HLZRSUQIGLYYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5S/c1-28-10-12-29(13-11-28)19-8-6-18(7-9-19)27-22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3,(H,25,26,27).
What are the key properties of 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 419.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21011948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).