N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide

C24H23F3N8O4 — CID 23155255

IUPACN-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(=O)NCC(O)CO)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F3N8O4/c1-28-20-19-21(31-11-30-20)35(12-32-19)17-4-2-15(3-5-17)33-23(39)34-16-7-13(6-14(8-16)24(25,26)27)22(38)29-9-18(37)10-36/h2-8,11-12,18,36-37H,9-10H2,1H3,(H,29,38)(H,28,30,31)(H2,33,34,39)
InChIKeyGQOHGYXYDSAKHX-UHFFFAOYSA-N
MW544.49 g/mol
LogP2.60
Rot. Bonds8

About N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide

N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (PubChem CID 23155255) has the molecular formula C24H23F3N8O4 and a molecular weight of 544.49 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
PubChem CID23155255
Molecular FormulaC24H23F3N8O4
Molecular Weight544.49 g/mol
Exact Mass544.18
IUPAC NameN-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(=O)NCC(O)CO)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H23F3N8O4/c1-28-20-19-21(31-11-30-20)35(12-32-19)17-4-2-15(3-5-17)33-23(39)34-16-7-13(6-14(8-16)24(25,26)27)22(38)29-9-18(37)10-36/h2-8,11-12,18,36-37H,9-10H2,1H3,(H,29,38)(H,28,30,31)(H2,33,34,39)
InChIKeyGQOHGYXYDSAKHX-UHFFFAOYSA-N
XLogP2.60
TPSA166.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 23155277
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 23155219
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea
CID 143093014
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide (CID 23155255) is N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(=O)NCC(O)CO)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is GQOHGYXYDSAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O4/c1-28-20-19-21(31-11-30-20)35(12-32-19)17-4-2-15(3-5-17)33-23(39)34-16-7-13(6-14(8-16)24(25,26)27)22(38)29-9-18(37)10-36/h2-8,11-12,18,36-37H,9-10H2,1H3,(H,29,38)(H,28,30,31)(H2,33,34,39).
What are the key properties of N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide?
N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 544.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 23155255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).