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

C30H33F3N6O4S2 — CID 168888573

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@@H]1CO
InChIInChI=1S/C30H33F3N6O4S2/c1-37-8-9-38(15-20(37)16-40)19-6-7-23(21(12-19)17-2-3-17)35-29-34-14-22(30(31,32)33)26(36-29)24-13-25-27(44-24)28(41)39(18-4-5-18)10-11-45(25,42)43/h6-7,12-14,17-18,20,40H,2-5,8-11,15-16H2,1H3,(H,34,35,36)/t20-/m1/s1
InChIKeyBMTODAOKBLHOCM-HXUWFJFHSA-N
MW662.76 g/mol
LogP4.35
Rot. Bonds7

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

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888573) has the molecular formula C30H33F3N6O4S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888573
Molecular FormulaC30H33F3N6O4S2
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@@H]1CO
InChIInChI=1S/C30H33F3N6O4S2/c1-37-8-9-38(15-20(37)16-40)19-6-7-23(21(12-19)17-2-3-17)35-29-34-14-22(30(31,32)33)26(36-29)24-13-25-27(44-24)28(41)39(18-4-5-18)10-11-45(25,42)43/h6-7,12-14,17-18,20,40H,2-5,8-11,15-16H2,1H3,(H,34,35,36)/t20-/m1/s1
InChIKeyBMTODAOKBLHOCM-HXUWFJFHSA-N
XLogP4.35
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888573) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@@H]1CO.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is BMTODAOKBLHOCM-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33F3N6O4S2/c1-37-8-9-38(15-20(37)16-40)19-6-7-23(21(12-19)17-2-3-17)35-29-34-14-22(30(31,32)33)26(36-29)24-13-25-27(44-24)28(41)39(18-4-5-18)10-11-45(25,42)43/h6-7,12-14,17-18,20,40H,2-5,8-11,15-16H2,1H3,(H,34,35,36)/t20-/m1/s1.
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 662.76 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).