4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H22ClF3N6O2S — CID 52932012

IUPAC4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H22ClF3N6O2S/c30-23-6-4-18(13-22(23)29(31,32)33)27(40)36-19-3-1-2-17(12-19)21-16-42-24-15-35-28(38-26(21)24)37-20-5-7-25(34-14-20)39-8-10-41-11-9-39/h1-7,12-16H,8-11H2,(H,36,40)(H,35,37,38)
InChIKeyIHNCGQOEOMASEW-UHFFFAOYSA-N
MW611.05 g/mol
LogP7.26
Rot. Bonds6

About 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 52932012) has the molecular formula C29H22ClF3N6O2S and a molecular weight of 611.05 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID52932012
Molecular FormulaC29H22ClF3N6O2S
Molecular Weight611.05 g/mol
Exact Mass610.12
IUPAC Name4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H22ClF3N6O2S/c30-23-6-4-18(13-22(23)29(31,32)33)27(40)36-19-3-1-2-17(12-19)21-16-42-24-15-35-28(38-26(21)24)37-20-5-7-25(34-14-20)39-8-10-41-11-9-39/h1-7,12-16H,8-11H2,(H,36,40)(H,35,37,38)
InChIKeyIHNCGQOEOMASEW-UHFFFAOYSA-N
XLogP7.26
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 52932012) is 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)nc4)nc23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IHNCGQOEOMASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O2S/c30-23-6-4-18(13-22(23)29(31,32)33)27(40)36-19-3-1-2-17(12-19)21-16-42-24-15-35-28(38-26(21)24)37-20-5-7-25(34-14-20)39-8-10-41-11-9-39/h1-7,12-16H,8-11H2,(H,36,40)(H,35,37,38).
What are the key properties of 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 611.05 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52932012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).