N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide

C32H30F3N7O3 — CID 118706742

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1
InChIInChI=1S/C32H30F3N7O3/c1-20-3-4-21(18-42-13-15-44-16-14-42)17-26(20)38-30(43)23-5-9-24(10-6-23)37-31-39-27(28-29(40-31)41(2)19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyRXPJNNAJKCJKEX-UHFFFAOYSA-N
MW617.63 g/mol
LogP6.07
Rot. Bonds8

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide (PubChem CID 118706742) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
PubChem CID118706742
Molecular FormulaC32H30F3N7O3
Molecular Weight617.63 g/mol
Exact Mass617.24
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1
InChIInChI=1S/C32H30F3N7O3/c1-20-3-4-21(18-42-13-15-44-16-14-42)17-26(20)38-30(43)23-5-9-24(10-6-23)37-31-39-27(28-29(40-31)41(2)19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyRXPJNNAJKCJKEX-UHFFFAOYSA-N
XLogP6.07
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide (CID 118706742) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
The InChIKey is RXPJNNAJKCJKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O3/c1-20-3-4-21(18-42-13-15-44-16-14-42)17-26(20)38-30(43)23-5-9-24(10-6-23)37-31-39-27(28-29(40-31)41(2)19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide has a molecular weight of 617.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).