N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C26H30F3N5O3S2 — CID 170317577

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317577) has the molecular formula C26H30F3N5O3S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 170317577
• Molecular Formula: C26H30F3N5O3S2
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CCc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
• InChI: InChI=1S/C26H30F3N5O3S2/c1-4-16-11-17(34-8-7-18(14-34)33(2)3)5-6-20(16)31-25-30-13-19(26(27,28)29)24(32-25)21-12-23-22(38-21)15-37-9-10-39(23,35)36/h5-6,11-13,18H,4,7-10,14-15H2,1-3H3,(H,30,31,32)
• InChIKey: KRWIGOJGOQZFKP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317577) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1.

What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is KRWIGOJGOQZFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3S2/c1-4-16-11-17(34-8-7-18(14-34)33(2)3)5-6-20(16)31-25-30-13-19(26(27,28)29)24(32-25)21-12-23-22(38-21)15-37-9-10-39(23,35)36/h5-6,11-13,18H,4,7-10,14-15H2,1-3H3,(H,30,31,32).

What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 581.69 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylphenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).