7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C28H30F3N7O4S2 — CID 168888580

IUPAC7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESC[C@@H]1CN(c2cc(C3CC3)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)cn2)CCN1
InChIInChI=1S/C28H30F3N7O4S2/c1-15-12-37(5-4-32-15)23-8-18(16-2-3-16)20(11-33-23)35-27-34-10-19(28(29,30)31)24(36-27)21-9-22-25(43-21)26(39)38(17-13-42-14-17)6-7-44(22,40)41/h8-11,15-17,32H,2-7,12-14H2,1H3,(H,34,35,36)/t15-/m1/s1
InChIKeyPNEDQLJYHGPZRG-OAHLLOKOSA-N
MW649.72 g/mol
LogP3.67
Rot. Bonds6

About 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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 168888580) has the molecular formula C28H30F3N7O4S2 and a molecular weight of 649.72 g/mol. Its IUPAC name is 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888580
Molecular FormulaC28H30F3N7O4S2
Molecular Weight649.72 g/mol
Exact Mass649.18
IUPAC Name7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESC[C@@H]1CN(c2cc(C3CC3)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)cn2)CCN1
InChIInChI=1S/C28H30F3N7O4S2/c1-15-12-37(5-4-32-15)23-8-18(16-2-3-16)20(11-33-23)35-27-34-10-19(28(29,30)31)24(36-27)21-9-22-25(43-21)26(39)38(17-13-42-14-17)6-7-44(22,40)41/h8-11,15-17,32H,2-7,12-14H2,1H3,(H,34,35,36)/t15-/m1/s1
InChIKeyPNEDQLJYHGPZRG-OAHLLOKOSA-N
XLogP3.67
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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 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 280
CID 168888590
US20250144094, Example 176
CID 168888604
US20250144094, Example 335
CID 168888615
US20250144094, Example 323
CID 168888616
US20250144094, Example 317
CID 168888626
US20250144094, Example 358
CID 168888632

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888580) is 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is C[C@@H]1CN(c2cc(C3CC3)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)cn2)CCN1.
What is the InChIKey of 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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 PNEDQLJYHGPZRG-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H30F3N7O4S2/c1-15-12-37(5-4-32-15)23-8-18(16-2-3-16)20(11-33-23)35-27-34-10-19(28(29,30)31)24(36-27)21-9-22-25(43-21)26(39)38(17-13-42-14-17)6-7-44(22,40)41/h8-11,15-17,32H,2-7,12-14H2,1H3,(H,34,35,36)/t15-/m1/s1.
What are the key properties of 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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 649.72 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-cyclopropyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]amino]-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 168888580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).