[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone

C31H26ClFN4O2S — CID 127036333

IUPAC[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)c1)N1CCCCC1
InChIInChI=1S/C31H26ClFN4O2S/c32-25-16-24(10-11-27(25)39-18-20-6-4-9-23(33)14-20)36-30-29-26(34-19-35-30)17-28(40-29)21-7-5-8-22(15-21)31(38)37-12-2-1-3-13-37/h4-11,14-17,19H,1-3,12-13,18H2,(H,34,35,36)
InChIKeyIZPXROYGBQRUDK-UHFFFAOYSA-N
MW573.09 g/mol
LogP8.10
Rot. Bonds7

About [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone

[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 127036333) has the molecular formula C31H26ClFN4O2S and a molecular weight of 573.09 g/mol. Its IUPAC name is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID127036333
Molecular FormulaC31H26ClFN4O2S
Molecular Weight573.09 g/mol
Exact Mass572.14
IUPAC Name[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)c1)N1CCCCC1
InChIInChI=1S/C31H26ClFN4O2S/c32-25-16-24(10-11-27(25)39-18-20-6-4-9-23(33)14-20)36-30-29-26(34-19-35-30)17-28(40-29)21-7-5-8-22(15-21)31(38)37-12-2-1-3-13-37/h4-11,14-17,19H,1-3,12-13,18H2,(H,34,35,36)
InChIKeyIZPXROYGBQRUDK-UHFFFAOYSA-N
XLogP8.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127035270
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine chloride
CID 56604054
1-[(2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone
CID 44580916
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
1-[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]ethanone;fluoroform
CID 142989274
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
2-fluoroethyl (2R)-2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidine-1-carboxylate
CID 91448388
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 66877648
[4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 54764664
ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate
CID 142989290

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 127036333) is [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)c1)N1CCCCC1.
What is the InChIKey of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is IZPXROYGBQRUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O2S/c32-25-16-24(10-11-27(25)39-18-20-6-4-9-23(33)14-20)36-30-29-26(34-19-35-30)17-28(40-29)21-7-5-8-22(15-21)31(38)37-12-2-1-3-13-37/h4-11,14-17,19H,1-3,12-13,18H2,(H,34,35,36).
What are the key properties of [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 573.09 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 127036333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).