4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C29H27F3N6O3S — CID 174176067

IUPAC4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2ncnc3cc(C(=O)N4CCOCC4)sc23)C1
InChIInChI=1S/C29H27F3N6O3S/c1-17-2-3-18(27(39)36-21-11-20(13-33-14-21)29(30,31)32)10-22(17)19-4-5-38(15-19)26-25-23(34-16-35-26)12-24(42-25)28(40)37-6-8-41-9-7-37/h2-3,10-14,16,19H,4-9,15H2,1H3,(H,36,39)/t19-/m1/s1
InChIKeyJAVHTDXLFCLNDK-LJQANCHMSA-N
MW596.64 g/mol
LogP5.13
Rot. Bonds5

About 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174176067) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID174176067
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2ncnc3cc(C(=O)N4CCOCC4)sc23)C1
InChIInChI=1S/C29H27F3N6O3S/c1-17-2-3-18(27(39)36-21-11-20(13-33-14-21)29(30,31)32)10-22(17)19-4-5-38(15-19)26-25-23(34-16-35-26)12-24(42-25)28(40)37-6-8-41-9-7-37/h2-3,10-14,16,19H,4-9,15H2,1H3,(H,36,39)/t19-/m1/s1
InChIKeyJAVHTDXLFCLNDK-LJQANCHMSA-N
XLogP5.13
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174176067) is 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2ncnc3cc(C(=O)N4CCOCC4)sc23)C1.
What is the InChIKey of 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is JAVHTDXLFCLNDK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-17-2-3-18(27(39)36-21-11-20(13-33-14-21)29(30,31)32)10-22(17)19-4-5-38(15-19)26-25-23(34-16-35-26)12-24(42-25)28(40)37-6-8-41-9-7-37/h2-3,10-14,16,19H,4-9,15H2,1H3,(H,36,39)/t19-/m1/s1.
What are the key properties of 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 596.64 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-1-[6-(morpholine-4-carbonyl)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174176067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).