[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

C34H30Cl2F3N9O3S2 — CID 91021986

IUPAC[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)c2c(N)c(C(C)=O)sc2n1.CNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(=O)N3CCOCC3)sc2n1
InChIInChI=1S/C18H17Cl2N5O2S.C16H13F3N4OS/c1-22-18-23-14(9-2-3-10(19)11(20)8-9)12-13(21)15(28-16(12)24-18)17(26)25-4-6-27-7-5-25;1-7(24)13-11(20)10-12(22-15(21-2)23-14(10)25-13)8-3-5-9(6-4-8)16(17,18)19/h2-3,8H,4-7,21H2,1H3,(H,22,23,24);3-6H,20H2,1-2H3,(H,21,22,23)
InChIKeyAINWFTQGJYYOKD-UHFFFAOYSA-N
MW804.71 g/mol
LogP7.97
Rot. Bonds6

About [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91021986) has the molecular formula C34H30Cl2F3N9O3S2 and a molecular weight of 804.71 g/mol. Its IUPAC name is [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID91021986
Molecular FormulaC34H30Cl2F3N9O3S2
Molecular Weight804.71 g/mol
Exact Mass803.12
IUPAC Name[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)c2c(N)c(C(C)=O)sc2n1.CNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(=O)N3CCOCC3)sc2n1
InChIInChI=1S/C18H17Cl2N5O2S.C16H13F3N4OS/c1-22-18-23-14(9-2-3-10(19)11(20)8-9)12-13(21)15(28-16(12)24-18)17(26)25-4-6-27-7-5-25;1-7(24)13-11(20)10-12(22-15(21-2)23-14(10)25-13)8-3-5-9(6-4-8)16(17,18)19/h2-3,8H,4-7,21H2,1H3,(H,22,23,24);3-6H,20H2,1-2H3,(H,21,22,23)
InChIKeyAINWFTQGJYYOKD-UHFFFAOYSA-N
XLogP7.97
TPSA174.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.71
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 91021986) is [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is CNc1nc(-c2ccc(C(F)(F)F)cc2)c2c(N)c(C(C)=O)sc2n1.CNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(=O)N3CCOCC3)sc2n1.
What is the InChIKey of [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is AINWFTQGJYYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S.C16H13F3N4OS/c1-22-18-23-14(9-2-3-10(19)11(20)8-9)12-13(21)15(28-16(12)24-18)17(26)25-4-6-27-7-5-25;1-7(24)13-11(20)10-12(22-15(21-2)23-14(10)25-13)8-3-5-9(6-4-8)16(17,18)19/h2-3,8H,4-7,21H2,1H3,(H,22,23,24);3-6H,20H2,1-2H3,(H,21,22,23).
What are the key properties of [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 804.71 g/mol, XLogP of 7.97, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;1-[5-amino-2-(methylamino)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91021986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).