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

C27H32F3N5O4S2 — CID 170317917

IUPAC4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1cc(N2CCC(NCCOC)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S2/c1-3-17-12-19(35-8-6-18(15-35)31-7-9-38-2)4-5-21(17)33-26-32-14-20(27(28,29)30)25(34-26)22-13-24-23(40-22)16-39-10-11-41(24,36)37/h4-5,12-14,18,31H,3,6-11,15-16H2,1-2H3,(H,32,33,34)
InChIKeyUBKZDSHGQNTPCL-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.65
Rot. Bonds9

About 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317917) has the molecular formula C27H32F3N5O4S2 and a molecular weight of 611.71 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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170317917
Molecular FormulaC27H32F3N5O4S2
Molecular Weight611.71 g/mol
Exact Mass611.18
IUPAC Name4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCc1cc(N2CCC(NCCOC)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S2/c1-3-17-12-19(35-8-6-18(15-35)31-7-9-38-2)4-5-21(17)33-26-32-14-20(27(28,29)30)25(34-26)22-13-24-23(40-22)16-39-10-11-41(24,36)37/h4-5,12-14,18,31H,3,6-11,15-16H2,1-2H3,(H,32,33,34)
InChIKeyUBKZDSHGQNTPCL-UHFFFAOYSA-N
XLogP4.65
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317819
2-[(1R,4R)-5-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317926
2-[(1S,5R)-3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
CID 170317702
7-[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889125
2-[3-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanol
CID 170317697
7-[2-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317560
7-[2-[4-[(4aS,7aR)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 175956814
4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889099
N-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-[4-(oxetan-3-yl)-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317682
7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889421
7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569840
7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889190

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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317917) is 4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is CCc1cc(N2CCC(NCCOC)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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UBKZDSHGQNTPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4S2/c1-3-17-12-19(35-8-6-18(15-35)31-7-9-38-2)4-5-21(17)33-26-32-14-20(27(28,29)30)25(34-26)22-13-24-23(40-22)16-39-10-11-41(24,36)37/h4-5,12-14,18,31H,3,6-11,15-16H2,1-2H3,(H,32,33,34).
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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 611.71 g/mol, XLogP of 4.65, 9 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-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).