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

C25H22F3N5O2 — CID 90456263

IUPACN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C25H22F3N5O2/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33/h2-8,13-14,29H,9-12H2,1H3,(H,30,34)
InChIKeyGCLAVHRBISLBFV-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.04
Rot. Bonds4

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

N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456263) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90456263
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC NameN-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C25H22F3N5O2/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33/h2-8,13-14,29H,9-12H2,1H3,(H,30,34)
InChIKeyGCLAVHRBISLBFV-UHFFFAOYSA-N
XLogP5.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 90456263) is N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(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]-3-(trifluoromethyl)benzamide?
The InChIKey is GCLAVHRBISLBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33/h2-8,13-14,29H,9-12H2,1H3,(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]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 481.48 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).