3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide

C27H29ClFN7O3 — CID 88536164

IUPAC3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(OCCN2CCOCC2)c1-c1cc(F)cc(C(N)=O)c1
InChIInChI=1S/C27H29ClFN7O3/c1-15-21(28)12-20(16(2)35-27-23-26(32-13-31-23)33-14-34-27)24(39-8-5-36-3-6-38-7-4-36)22(15)17-9-18(25(30)37)11-19(29)10-17/h9-14,16H,3-8H2,1-2H3,(H2,30,37)(H2,31,32,33,34,35)
InChIKeyOLHGSVPGKBJDQH-UHFFFAOYSA-N
MW554.03 g/mol
LogP4.10
Rot. Bonds9

About 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide

3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide (PubChem CID 88536164) has the molecular formula C27H29ClFN7O3 and a molecular weight of 554.03 g/mol. Its IUPAC name is 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide
PubChem CID88536164
Molecular FormulaC27H29ClFN7O3
Molecular Weight554.03 g/mol
Exact Mass553.20
IUPAC Name3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(OCCN2CCOCC2)c1-c1cc(F)cc(C(N)=O)c1
InChIInChI=1S/C27H29ClFN7O3/c1-15-21(28)12-20(16(2)35-27-23-26(32-13-31-23)33-14-34-27)24(39-8-5-36-3-6-38-7-4-36)22(15)17-9-18(25(30)37)11-19(29)10-17/h9-14,16H,3-8H2,1-2H3,(H2,30,37)(H2,31,32,33,34,35)
InChIKeyOLHGSVPGKBJDQH-UHFFFAOYSA-N
XLogP4.10
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide?
The IUPAC name of 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide (CID 88536164) is 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide?
The canonical SMILES for 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide is Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(OCCN2CCOCC2)c1-c1cc(F)cc(C(N)=O)c1.
What is the InChIKey of 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide?
The InChIKey is OLHGSVPGKBJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O3/c1-15-21(28)12-20(16(2)35-27-23-26(32-13-31-23)33-14-34-27)24(39-8-5-36-3-6-38-7-4-36)22(15)17-9-18(25(30)37)11-19(29)10-17/h9-14,16H,3-8H2,1-2H3,(H2,30,37)(H2,31,32,33,34,35).
What are the key properties of 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide?
3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide has a molecular weight of 554.03 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-methyl-6-(2-morpholin-4-ylethoxy)-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-5-fluorobenzamide is sourced from PubChem (CID 88536164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).