N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C29H33F3N6O2S2 — CID 168889459

IUPACN-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C4COC4)CCS5=O)n3)c(C3CC3)c2)CCN1
InChIInChI=1S/C29H33F3N6O2S2/c1-17-13-37(7-6-33-17)19-4-5-23(21(10-19)18-2-3-18)35-28-34-12-22(29(30,31)32)27(36-28)24-11-26-25(41-24)14-38(8-9-42(26)39)20-15-40-16-20/h4-5,10-12,17-18,20,33H,2-3,6-9,13-16H2,1H3,(H,34,35,36)
InChIKeyAUXHPJZRHJUSGE-UHFFFAOYSA-N
MW618.75 g/mol
LogP4.97
Rot. Bonds6

About N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889459) has the molecular formula C29H33F3N6O2S2 and a molecular weight of 618.75 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889459
Molecular FormulaC29H33F3N6O2S2
Molecular Weight618.75 g/mol
Exact Mass618.21
IUPAC NameN-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C4COC4)CCS5=O)n3)c(C3CC3)c2)CCN1
InChIInChI=1S/C29H33F3N6O2S2/c1-17-13-37(7-6-33-17)19-4-5-23(21(10-19)18-2-3-18)35-28-34-12-22(29(30,31)32)27(36-28)24-11-26-25(41-24)14-38(8-9-42(26)39)20-15-40-16-20/h4-5,10-12,17-18,20,33H,2-3,6-9,13-16H2,1H3,(H,34,35,36)
InChIKeyAUXHPJZRHJUSGE-UHFFFAOYSA-N
XLogP4.97
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine 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 N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889459) is N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C4COC4)CCS5=O)n3)c(C3CC3)c2)CCN1.
What is the InChIKey of N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AUXHPJZRHJUSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2S2/c1-17-13-37(7-6-33-17)19-4-5-23(21(10-19)18-2-3-18)35-28-34-12-22(29(30,31)32)27(36-28)24-11-26-25(41-24)14-38(8-9-42(26)39)20-15-40-16-20/h4-5,10-12,17-18,20,33H,2-3,6-9,13-16H2,1H3,(H,34,35,36).
What are the key properties of N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 618.75 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)phenyl]-4-[4-(oxetan-3-yl)-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).