2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid

C32H25F2N5O2S2 — CID 71815603

IUPAC2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2csc3c(-c4ccc(Nc5ncnc6c(-c7ccc(F)c(F)c7)csc56)cc4)ncnc23)CC1
InChIInChI=1S/C32H25F2N5O2S2/c33-24-10-7-20(12-25(24)34)23-14-43-31-29(23)37-16-38-32(31)39-21-8-5-19(6-9-21)27-30-28(36-15-35-27)22(13-42-30)18-3-1-17(2-4-18)11-26(40)41/h5-10,12-18H,1-4,11H2,(H,40,41)(H,37,38,39)
InChIKeyFNTGCEDBPFMSBI-UHFFFAOYSA-N
MW613.72 g/mol
LogP8.80
Rot. Bonds7

About 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid

2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid (PubChem CID 71815603) has the molecular formula C32H25F2N5O2S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid
PubChem CID71815603
Molecular FormulaC32H25F2N5O2S2
Molecular Weight613.72 g/mol
Exact Mass613.14
IUPAC Name2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2csc3c(-c4ccc(Nc5ncnc6c(-c7ccc(F)c(F)c7)csc56)cc4)ncnc23)CC1
InChIInChI=1S/C32H25F2N5O2S2/c33-24-10-7-20(12-25(24)34)23-14-43-31-29(23)37-16-38-32(31)39-21-8-5-19(6-9-21)27-30-28(36-15-35-27)22(13-42-30)18-3-1-17(2-4-18)11-26(40)41/h5-10,12-18H,1-4,11H2,(H,40,41)(H,37,38,39)
InChIKeyFNTGCEDBPFMSBI-UHFFFAOYSA-N
XLogP8.80
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401954
(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155517311
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 155520374
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 155521512
(2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155543929
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 155544975
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155553283
4-(2-Fluoro-4-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 17990160
2-[4-[4-[4-[(3,4-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
CID 71498399
3-[4-[4-[4-[(3,4-Difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498444
3-[4-[4-[4-[(5-Fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498508
3-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 71498509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid (CID 71815603) is 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2csc3c(-c4ccc(Nc5ncnc6c(-c7ccc(F)c(F)c7)csc56)cc4)ncnc23)CC1.
What is the InChIKey of 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?
The InChIKey is FNTGCEDBPFMSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O2S2/c33-24-10-7-20(12-25(24)34)23-14-43-31-29(23)37-16-38-32(31)39-21-8-5-19(6-9-21)27-30-28(36-15-35-27)22(13-42-30)18-3-1-17(2-4-18)11-26(40)41/h5-10,12-18H,1-4,11H2,(H,40,41)(H,37,38,39).
What are the key properties of 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid?
2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid has a molecular weight of 613.72 g/mol, XLogP of 8.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[7-(3,4-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]thieno[3,2-d]pyrimidin-7-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 71815603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).