N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C24H21F3N6O2 — CID 118887134

IUPACN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C24H21F3N6O2/c1-14-2-3-16(30-23(34)15-4-6-28-19(12-15)24(25,26)27)13-17(14)21-31-18-5-7-29-20(18)22(32-21)33-8-10-35-11-9-33/h2-7,12-13,29H,8-11H2,1H3,(H,30,34)
InChIKeyQAODOYMGGMAIII-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.44
Rot. Bonds4

About N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118887134) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118887134
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC NameN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C24H21F3N6O2/c1-14-2-3-16(30-23(34)15-4-6-28-19(12-15)24(25,26)27)13-17(14)21-31-18-5-7-29-20(18)22(32-21)33-8-10-35-11-9-33/h2-7,12-13,29H,8-11H2,1H3,(H,30,34)
InChIKeyQAODOYMGGMAIII-UHFFFAOYSA-N
XLogP4.44
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118887134) is N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.
What is the InChIKey of N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is QAODOYMGGMAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-14-2-3-16(30-23(34)15-4-6-28-19(12-15)24(25,26)27)13-17(14)21-31-18-5-7-29-20(18)22(32-21)33-8-10-35-11-9-33/h2-7,12-13,29H,8-11H2,1H3,(H,30,34).
What are the key properties of N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118887134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).