2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid

C28H31F4N5O4S — CID 138720527

IUPAC2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
SMILESC=C/C=C(\C=C(/COC)N1C(N2CCN(c3cncc(OC)c3)[C@H](C)C2)=Nc2c(csc2F)[C@@H]1CC(=O)O)C(F)(F)F
InChIInChI=1S/C28H31F4N5O4S/c1-5-6-18(28(30,31)32)9-20(15-40-3)37-23(11-24(38)39)22-16-42-26(29)25(22)34-27(37)35-7-8-36(17(2)14-35)19-10-21(41-4)13-33-12-19/h5-6,9-10,12-13,16-17,23H,1,7-8,11,14-15H2,2-4H3,(H,38,39)/b18-6+,20-9+/t17-,23+/m1/s1
InChIKeyKYQUHTXISGGNGB-GSSWYWCXSA-N
MW609.65 g/mol
LogP5.53
Rot. Bonds9

About 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid

2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (PubChem CID 138720527) has the molecular formula C28H31F4N5O4S and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
PubChem CID138720527
Molecular FormulaC28H31F4N5O4S
Molecular Weight609.65 g/mol
Exact Mass609.20
IUPAC Name2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
SMILESC=C/C=C(\C=C(/COC)N1C(N2CCN(c3cncc(OC)c3)[C@H](C)C2)=Nc2c(csc2F)[C@@H]1CC(=O)O)C(F)(F)F
InChIInChI=1S/C28H31F4N5O4S/c1-5-6-18(28(30,31)32)9-20(15-40-3)37-23(11-24(38)39)22-16-42-26(29)25(22)34-27(37)35-7-8-36(17(2)14-35)19-10-21(41-4)13-33-12-19/h5-6,9-10,12-13,16-17,23H,1,7-8,11,14-15H2,2-4H3,(H,38,39)/b18-6+,20-9+/t17-,23+/m1/s1
InChIKeyKYQUHTXISGGNGB-GSSWYWCXSA-N
XLogP5.53
TPSA90.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (CID 138720527) is 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is C=C/C=C(\C=C(/COC)N1C(N2CCN(c3cncc(OC)c3)[C@H](C)C2)=Nc2c(csc2F)[C@@H]1CC(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?
The InChIKey is KYQUHTXISGGNGB-GSSWYWCXSA-N. The full InChI is InChI=1S/C28H31F4N5O4S/c1-5-6-18(28(30,31)32)9-20(15-40-3)37-23(11-24(38)39)22-16-42-26(29)25(22)34-27(37)35-7-8-36(17(2)14-35)19-10-21(41-4)13-33-12-19/h5-6,9-10,12-13,16-17,23H,1,7-8,11,14-15H2,2-4H3,(H,38,39)/b18-6+,20-9+/t17-,23+/m1/s1.
What are the key properties of 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?
2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid has a molecular weight of 609.65 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-fluoro-2-[(3R)-4-(5-methoxy-3-pyridinyl)-3-methylpiperazin-1-yl]-3-[(2E,4E)-1-methoxy-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 138720527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).