N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide

C24H23Cl2N5O2 — CID 59453260

IUPACN-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
SMILESCn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(Cl)c3)c21
InChIInChI=1S/C24H23Cl2N5O2/c1-24(2,3)30-23(32)14-6-5-7-16(10-14)33-19-9-8-15(11-17(19)25)29-22-21-18(27-13-28-22)12-20(26)31(21)4/h5-13H,1-4H3,(H,30,32)(H,27,28,29)
InChIKeyQDGXEZOWHQSLLA-UHFFFAOYSA-N
MW484.39 g/mol
LogP6.34
Rot. Bonds5

About N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide

N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide (PubChem CID 59453260) has the molecular formula C24H23Cl2N5O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
PubChem CID59453260
Molecular FormulaC24H23Cl2N5O2
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC NameN-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
SMILESCn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(Cl)c3)c21
InChIInChI=1S/C24H23Cl2N5O2/c1-24(2,3)30-23(32)14-6-5-7-16(10-14)33-19-9-8-15(11-17(19)25)29-22-21-18(27-13-28-22)12-20(26)31(21)4/h5-13H,1-4H3,(H,30,32)(H,27,28,29)
InChIKeyQDGXEZOWHQSLLA-UHFFFAOYSA-N
XLogP6.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 16737434
N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 143477837
3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 59453312
2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate
CID 91365616
N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 70967000
N-tert-butyl-3-[2-chloro-4-[[6-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide
CID 59484588
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 91275759
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
6-chloro-N-(3-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 141179297
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-methoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453196
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
CID 91404964
N-tert-butyl-3-[2-chloro-4-[[6-[[(4-hydroxycyclohexyl)amino]methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-yl]amino]phenoxy]benzamide;dihydrochloride
CID 68670955

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The IUPAC name of N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide (CID 59453260) is N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide.
What is the SMILES notation for N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The canonical SMILES for N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide is Cn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(Cl)c3)c21.
What is the InChIKey of N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The InChIKey is QDGXEZOWHQSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O2/c1-24(2,3)30-23(32)14-6-5-7-16(10-14)33-19-9-8-15(11-17(19)25)29-22-21-18(27-13-28-22)12-20(26)31(21)4/h5-13H,1-4H3,(H,30,32)(H,27,28,29).
What are the key properties of N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide has a molecular weight of 484.39 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide is sourced from PubChem (CID 59453260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).