4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine

C25H23ClF2N4S — CID 170433786

IUPAC4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(Cl)nc3ccsc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23ClF2N4S/c1-15-14-32(24-23-21(11-12-33-23)29-25(26)30-24)16(2)13-31(15)22(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-12,15-16,22H,13-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyDALFLUJZFDERNR-CVEARBPZSA-N
MW485.00 g/mol
LogP6.31
Rot. Bonds4

About 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine

4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine (PubChem CID 170433786) has the molecular formula C25H23ClF2N4S and a molecular weight of 485.00 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
PubChem CID170433786
Molecular FormulaC25H23ClF2N4S
Molecular Weight485.00 g/mol
Exact Mass484.13
IUPAC Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(Cl)nc3ccsc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23ClF2N4S/c1-15-14-32(24-23-21(11-12-33-23)29-25(26)30-24)16(2)13-31(15)22(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-12,15-16,22H,13-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyDALFLUJZFDERNR-CVEARBPZSA-N
XLogP6.31
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 170433819
(3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 164581492
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 72570064
2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine
CID 170433217
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
4-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 170615235
2-chloro-4-thiomorpholin-4-ylthieno[3,2-d]pyrimidine
CID 119090452
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-methoxy-1-methyl-1,5-naphthyridin-2-one
CID 146466182
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
CID 170433630

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine?
The IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine (CID 170433786) is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine is C[C@@H]1CN(c2nc(Cl)nc3ccsc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine?
The InChIKey is DALFLUJZFDERNR-CVEARBPZSA-N. The full InChI is InChI=1S/C25H23ClF2N4S/c1-15-14-32(24-23-21(11-12-33-23)29-25(26)30-24)16(2)13-31(15)22(17-3-7-19(27)8-4-17)18-5-9-20(28)10-6-18/h3-12,15-16,22H,13-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine?
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine has a molecular weight of 485.00 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine is sourced from PubChem (CID 170433786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).