7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C27H28ClF3N6O3S2 — CID 168889137

IUPAC7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C27H28ClF3N6O3S2/c1-35-10-11-42(39,40)22-13-21(41-24(22)25(35)38)23-18(27(29,30)31)14-32-26(34-23)33-20-5-4-17(12-19(20)28)37-8-6-36(7-9-37)15-16-2-3-16/h4-5,12-14,16H,2-3,6-11,15H2,1H3,(H,32,33,34)
InChIKeyRMJKUFBIBRQEHA-UHFFFAOYSA-N
MW641.14 g/mol
LogP5.01
Rot. Bonds6

About 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889137) has the molecular formula C27H28ClF3N6O3S2 and a molecular weight of 641.14 g/mol. Its IUPAC name is 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168889137
Molecular FormulaC27H28ClF3N6O3S2
Molecular Weight641.14 g/mol
Exact Mass640.13
IUPAC Name7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C27H28ClF3N6O3S2/c1-35-10-11-42(39,40)22-13-21(41-24(22)25(35)38)23-18(27(29,30)31)14-32-26(34-23)33-20-5-4-17(12-19(20)28)37-8-6-36(7-9-37)15-16-2-3-16/h4-5,12-14,16H,2-3,6-11,15H2,1H3,(H,32,33,34)
InChIKeyRMJKUFBIBRQEHA-UHFFFAOYSA-N
XLogP5.01
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.14
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-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 204
CID 168888538
US20250144094, Example 368
CID 168888551
US20250144094, Example 202
CID 168888553
US20250144094, Example 352
CID 168888573
US20250144094, Example 200
CID 168888582
US20250144094, Example 280
CID 168888590
US20250144094, Example 323
CID 168888616
US20250144094, Example 59
CID 168888617
US20250144094, Example 317
CID 168888626
US20250144094, Example 155
CID 168888631
US20250144094, Example 381
CID 168888633

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889137) is 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is RMJKUFBIBRQEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S2/c1-35-10-11-42(39,40)22-13-21(41-24(22)25(35)38)23-18(27(29,30)31)14-32-26(34-23)33-20-5-4-17(12-19(20)28)37-8-6-36(7-9-37)15-16-2-3-16/h4-5,12-14,16H,2-3,6-11,15H2,1H3,(H,32,33,34).
What are the key properties of 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 641.14 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).