N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide

C25H25ClFN5O3 — CID 16735351

IUPACN-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)ccc1F
InChIInChI=1S/C25H25ClFN5O3/c1-25(2,3)31-24(34)17-13-16(5-6-19(17)27)35-21-7-4-15(12-18(21)26)30-23-22-20(28-14-29-23)8-9-32(22)10-11-33/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyWRZPOWIRWMWZHB-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.28
Rot. Bonds7

About N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide

N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide (PubChem CID 16735351) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide
PubChem CID16735351
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC NameN-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)ccc1F
InChIInChI=1S/C25H25ClFN5O3/c1-25(2,3)31-24(34)17-13-16(5-6-19(17)27)35-21-7-4-15(12-18(21)26)30-23-22-20(28-14-29-23)8-9-32(22)10-11-33/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyWRZPOWIRWMWZHB-UHFFFAOYSA-N
XLogP5.28
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide?
The IUPAC name of N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide (CID 16735351) is N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide.
What is the SMILES notation for N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide?
The canonical SMILES for N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide is CC(C)(C)NC(=O)c1cc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)ccc1F.
What is the InChIKey of N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide?
The InChIKey is WRZPOWIRWMWZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-25(2,3)31-24(34)17-13-16(5-6-19(17)27)35-21-7-4-15(12-18(21)26)30-23-22-20(28-14-29-23)8-9-32(22)10-11-33/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,34)(H,28,29,30).
What are the key properties of N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide?
N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide has a molecular weight of 497.96 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2-fluorobenzamide is sourced from PubChem (CID 16735351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).