N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

C31H28F3N7O3 — CID 118706738

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H28F3N7O3/c1-19-2-3-20(17-41-12-14-43-15-13-41)16-25(19)38-29(42)22-4-8-23(9-5-22)37-30-39-26(27-28(40-30)36-18-35-27)21-6-10-24(11-7-21)44-31(32,33)34/h2-11,16,18H,12-15,17H2,1H3,(H,38,42)(H2,35,36,37,39,40)
InChIKeyBAZSGUUPMOBQTI-UHFFFAOYSA-N
MW603.61 g/mol
LogP6.06
Rot. Bonds8

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (PubChem CID 118706738) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
PubChem CID118706738
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H28F3N7O3/c1-19-2-3-20(17-41-12-14-43-15-13-41)16-25(19)38-29(42)22-4-8-23(9-5-22)37-30-39-26(27-28(40-30)36-18-35-27)21-6-10-24(11-7-21)44-31(32,33)34/h2-11,16,18H,12-15,17H2,1H3,(H,38,42)(H2,35,36,37,39,40)
InChIKeyBAZSGUUPMOBQTI-UHFFFAOYSA-N
XLogP6.06
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (CID 118706738) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The InChIKey is BAZSGUUPMOBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-19-2-3-20(17-41-12-14-43-15-13-41)16-25(19)38-29(42)22-4-8-23(9-5-22)37-30-39-26(27-28(40-30)36-18-35-27)21-6-10-24(11-7-21)44-31(32,33)34/h2-11,16,18H,12-15,17H2,1H3,(H,38,42)(H2,35,36,37,39,40).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide has a molecular weight of 603.61 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).