N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H22ClF3N6OS2 — CID 170570149

IUPACN-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC(n2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5)n3)n2)CC1
InChIInChI=1S/C21H22ClF3N6OS2/c1-30-5-3-12(4-6-30)31-11-14(22)18(29-31)28-20-26-10-13(21(23,24)25)17(27-20)15-9-16-19(34-15)32-7-2-8-33-16/h9-12H,2-8H2,1H3,(H,26,27,28,29)
InChIKeyUIPHOUJMGADRFF-UHFFFAOYSA-N
MW531.03 g/mol
LogP5.96
Rot. Bonds4

About N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170570149) has the molecular formula C21H22ClF3N6OS2 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170570149
Molecular FormulaC21H22ClF3N6OS2
Molecular Weight531.03 g/mol
Exact Mass530.09
IUPAC NameN-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC(n2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5)n3)n2)CC1
InChIInChI=1S/C21H22ClF3N6OS2/c1-30-5-3-12(4-6-30)31-11-14(22)18(29-31)28-20-26-10-13(21(23,24)25)17(27-20)15-9-16-19(34-15)32-7-2-8-33-16/h9-12H,2-8H2,1H3,(H,26,27,28,29)
InChIKeyUIPHOUJMGADRFF-UHFFFAOYSA-N
XLogP5.96
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine
CID 168889054
N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 170570179
5-[2-[[4-methyl-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
CID 168888645
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889079
4-methyl-7-[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888965
7-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889055
6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine
CID 170570009
7-[2-[[3-cyclopropyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-oxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 170569902
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 170569802
7-[2-[(7-chloro-2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888787
4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889007
4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 176737182

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170570149) is N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(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-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCC(n2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5)n3)n2)CC1.
What is the InChIKey of N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UIPHOUJMGADRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6OS2/c1-30-5-3-12(4-6-30)31-11-14(22)18(29-31)28-20-26-10-13(21(23,24)25)17(27-20)15-9-16-19(34-15)32-7-2-8-33-16/h9-12H,2-8H2,1H3,(H,26,27,28,29).
What are the key properties of N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 531.03 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).