7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C29H31F3N6O5S2 — CID 168888632

IUPAC7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C29H31F3N6O5S2/c30-29(31,32)21-11-34-28(35-22-4-3-18(9-20(22)16-1-2-16)37-6-5-33-17(12-37)13-39)36-25(21)23-10-24-26(44-23)27(40)38(19-14-43-15-19)7-8-45(24,41)42/h3-4,9-11,16-17,19,33,39H,1-2,5-8,12-15H2,(H,34,35,36)/t17-/m1/s1
InChIKeyQTJCSUBTILZCQF-QGZVFWFLSA-N
MW664.73 g/mol
LogP3.24
Rot. Bonds7

About 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888632) has the molecular formula C29H31F3N6O5S2 and a molecular weight of 664.73 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888632
Molecular FormulaC29H31F3N6O5S2
Molecular Weight664.73 g/mol
Exact Mass664.17
IUPAC Name7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
InChIInChI=1S/C29H31F3N6O5S2/c30-29(31,32)21-11-34-28(35-22-4-3-18(9-20(22)16-1-2-16)37-6-5-33-17(12-37)13-39)36-25(21)23-10-24-26(44-23)27(40)38(19-14-43-15-19)7-8-45(24,41)42/h3-4,9-11,16-17,19,33,39H,1-2,5-8,12-15H2,(H,34,35,36)/t17-/m1/s1
InChIKeyQTJCSUBTILZCQF-QGZVFWFLSA-N
XLogP3.24
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.73
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

US20250144094, Example 241
CID 168888522
US20250144094, Example 208
CID 168888543
US20250144094, Example 276
CID 168888549
US20250144094, Example 368
CID 168888551
US20250144094, Example 275
CID 168888569
US20250144094, Example 301
CID 168888572
US20250144094, Example 352
CID 168888573
US20250144094, Example 314
CID 168888575
US20250144094, Example 374
CID 168888580
US20250144094, Example 280
CID 168888590
US20250144094, Example 335
CID 168888615
US20250144094, Example 323
CID 168888616

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888632) is 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1.
What is the InChIKey of 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is QTJCSUBTILZCQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31F3N6O5S2/c30-29(31,32)21-11-34-28(35-22-4-3-18(9-20(22)16-1-2-16)37-6-5-33-17(12-37)13-39)36-25(21)23-10-24-26(44-23)27(40)38(19-14-43-15-19)7-8-45(24,41)42/h3-4,9-11,16-17,19,33,39H,1-2,5-8,12-15H2,(H,34,35,36)/t17-/m1/s1.
What are the key properties of 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 664.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).