4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H29F3N6O3S2 — CID 170317809

IUPAC4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCN[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1
InChIInChI=1S/C26H29F3N6O3S2/c1-3-17-18(4-5-21(32-17)35-9-8-30-15(2)14-35)33-24-31-13-16(26(27,28)29)22(34-24)19-12-20-23(39-19)25(6-7-25)38-10-11-40(20,36)37/h4-5,12-13,15,30H,3,6-11,14H2,1-2H3,(H,31,33,34)/t15-/m1/s1
InChIKeyFFWWWERJWOSJJR-OAHLLOKOSA-N
MW594.69 g/mol
LogP4.52
Rot. Bonds5

About 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317809) has the molecular formula C26H29F3N6O3S2 and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170317809
Molecular FormulaC26H29F3N6O3S2
Molecular Weight594.69 g/mol
Exact Mass594.17
IUPAC Name4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1nc(N2CCN[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1
InChIInChI=1S/C26H29F3N6O3S2/c1-3-17-18(4-5-21(32-17)35-9-8-30-15(2)14-35)33-24-31-13-16(26(27,28)29)22(34-24)19-12-20-23(39-19)25(6-7-25)38-10-11-40(20,36)37/h4-5,12-13,15,30H,3,6-11,14H2,1-2H3,(H,31,33,34)/t15-/m1/s1
InChIKeyFFWWWERJWOSJJR-OAHLLOKOSA-N
XLogP4.52
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317809) is 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is CCc1nc(N2CCN[C@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C2(CC2)OCCS3(=O)=O)n1.
What is the InChIKey of 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FFWWWERJWOSJJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F3N6O3S2/c1-3-17-18(4-5-21(32-17)35-9-8-30-15(2)14-35)33-24-31-13-16(26(27,28)29)22(34-24)19-12-20-23(39-19)25(6-7-25)38-10-11-40(20,36)37/h4-5,12-13,15,30H,3,6-11,14H2,1-2H3,(H,31,33,34)/t15-/m1/s1.
What are the key properties of 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 594.69 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).