N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C24H22F3N5O2S — CID 90456560

IUPACN-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2
InChIInChI=1S/C24H22F3N5O2S/c1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33)
InChIKeyZWVJAKXPISFIGB-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.70
Rot. Bonds4

About N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456560) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456560
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC NameN-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2
InChIInChI=1S/C24H22F3N5O2S/c1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33)
InChIKeyZWVJAKXPISFIGB-UHFFFAOYSA-N
XLogP4.70
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456560) is N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.
What is the InChIKey of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZWVJAKXPISFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33).
What are the key properties of N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).