N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide

C26H27ClN6O4 — CID 70930793

IUPACN-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NCCN1CCc2ncnc(Nc3ccc(Oc4cccc5oncc45)c(Cl)c3)c21
InChIInChI=1S/C26H27ClN6O4/c1-26(2,14-34)25(35)28-9-11-33-10-8-19-23(33)24(30-15-29-19)32-16-6-7-22(18(27)12-16)36-20-4-3-5-21-17(20)13-31-37-21/h3-7,12-13,15,34H,8-11,14H2,1-2H3,(H,28,35)(H,29,30,32)
InChIKeyADXXYBOGIYUQEF-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.30
Rot. Bonds9

About N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide

N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 70930793) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID70930793
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC NameN-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NCCN1CCc2ncnc(Nc3ccc(Oc4cccc5oncc45)c(Cl)c3)c21
InChIInChI=1S/C26H27ClN6O4/c1-26(2,14-34)25(35)28-9-11-33-10-8-19-23(33)24(30-15-29-19)32-16-6-7-22(18(27)12-16)36-20-4-3-5-21-17(20)13-31-37-21/h3-7,12-13,15,34H,8-11,14H2,1-2H3,(H,28,35)(H,29,30,32)
InChIKeyADXXYBOGIYUQEF-UHFFFAOYSA-N
XLogP4.30
TPSA125.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-tert-butyl-3-[2-chloro-4-[[5-(2-hydroxyethyl)-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 143477837
N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
CID 59139634
2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 70930808
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide
CID 59139593
[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68630513
2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 70864235
tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86634522
N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 70967000
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 59139592
N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid
CID 87522366
N-tert-butyl-3-[2-chloro-4-[[6-chloro-5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]benzamide
CID 16737434

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide (CID 70930793) is N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide is CC(C)(CO)C(=O)NCCN1CCc2ncnc(Nc3ccc(Oc4cccc5oncc45)c(Cl)c3)c21.
What is the InChIKey of N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is ADXXYBOGIYUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-26(2,14-34)25(35)28-9-11-33-10-8-19-23(33)24(30-15-29-19)32-16-6-7-22(18(27)12-16)36-20-4-3-5-21-17(20)13-31-37-21/h3-7,12-13,15,34H,8-11,14H2,1-2H3,(H,28,35)(H,29,30,32).
What are the key properties of N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 522.99 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(1,2-benzoxazol-4-yloxy)-3-chloroanilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 70930793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).