4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H27F3N6O3S2 — CID 170317580

IUPAC4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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)COCCS3(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)18-10-20-19(37-18)13-36-8-9-38(20,34)35/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32)/t14-/m1/s1
InChIKeyVOXSKAXIQSZVDL-CQSZACIVSA-N
MW568.65 g/mol
LogP4.03
Rot. Bonds5

About 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317580) has the molecular formula C24H27F3N6O3S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170317580
Molecular FormulaC24H27F3N6O3S2
Molecular Weight568.65 g/mol
Exact Mass568.15
IUPAC Name4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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)COCCS3(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)18-10-20-19(37-18)13-36-8-9-38(20,34)35/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32)/t14-/m1/s1
InChIKeyVOXSKAXIQSZVDL-CQSZACIVSA-N
XLogP4.03
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317580) is 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-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)COCCS3(=O)=O)n1.
What is the InChIKey of 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VOXSKAXIQSZVDL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27F3N6O3S2/c1-3-16-17(4-5-21(30-16)33-7-6-28-14(2)12-33)31-23-29-11-15(24(25,26)27)22(32-23)18-10-20-19(37-18)13-36-8-9-38(20,34)35/h4-5,10-11,14,28H,3,6-9,12-13H2,1-2H3,(H,29,31,32)/t14-/m1/s1.
What are the key properties of 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 568.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).