N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C26H28F3N5O3S2 — CID 170182868

IUPACN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5(=O)=O)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C26H28F3N5O3S2/c1-33-7-9-34(10-8-33)17-5-6-20(18(13-17)16-3-4-16)31-25-30-15-19(26(27,28)29)23(32-25)21-14-22-24(38-21)37-11-2-12-39(22,35)36/h5-6,13-16H,2-4,7-12H2,1H3,(H,30,31,32)
InChIKeyPPQPNTDJXKAGKB-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.15
Rot. Bonds5

About N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170182868) has the molecular formula C26H28F3N5O3S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170182868
Molecular FormulaC26H28F3N5O3S2
Molecular Weight579.67 g/mol
Exact Mass579.16
IUPAC NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5(=O)=O)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C26H28F3N5O3S2/c1-33-7-9-34(10-8-33)17-5-6-20(18(13-17)16-3-4-16)31-25-30-15-19(26(27,28)29)23(32-25)21-14-22-24(38-21)37-11-2-12-39(22,35)36/h5-6,13-16H,2-4,7-12H2,1H3,(H,30,31,32)
InChIKeyPPQPNTDJXKAGKB-UHFFFAOYSA-N
XLogP5.15
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170182868) is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5(=O)=O)n3)c(C3CC3)c2)CC1.
What is the InChIKey of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PPQPNTDJXKAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S2/c1-33-7-9-34(10-8-33)17-5-6-20(18(13-17)16-3-4-16)31-25-30-15-19(26(27,28)29)23(32-25)21-14-22-24(38-21)37-11-2-12-39(22,35)36/h5-6,13-16H,2-4,7-12H2,1H3,(H,30,31,32).
What are the key properties of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 579.67 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(4,4-dioxo-6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170182868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).