N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C21H15Cl2N5O2 — CID 70967000

IUPACN-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc5oc(N)cc45)c(Cl)c3)c21
InChIInChI=1S/C21H15Cl2N5O2/c1-28-18(23)9-14-20(28)21(26-10-25-14)27-11-5-6-17(13(22)7-11)29-15-3-2-4-16-12(15)8-19(24)30-16/h2-10H,24H2,1H3,(H,25,26,27)
InChIKeyPNGYAEIAMNCZCL-UHFFFAOYSA-N
MW440.29 g/mol
LogP6.14
Rot. Bonds4

About N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 70967000) has the molecular formula C21H15Cl2N5O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID70967000
Molecular FormulaC21H15Cl2N5O2
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC NameN-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc5oc(N)cc45)c(Cl)c3)c21
InChIInChI=1S/C21H15Cl2N5O2/c1-28-18(23)9-14-20(28)21(26-10-25-14)27-11-5-6-17(13(22)7-11)29-15-3-2-4-16-12(15)8-19(24)30-16/h2-10H,24H2,1H3,(H,25,26,27)
InChIKeyPNGYAEIAMNCZCL-UHFFFAOYSA-N
XLogP6.14
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-(3-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 141179297
N-tert-butyl-3-[2-chloro-4-[(6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 59453260
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247
N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
CID 59139634
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-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
CID 59139577
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
CID 59139731

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 70967000) is N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1c(Cl)cc2ncnc(Nc3ccc(Oc4cccc5oc(N)cc45)c(Cl)c3)c21.
What is the InChIKey of N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is PNGYAEIAMNCZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2/c1-28-18(23)9-14-20(28)21(26-10-25-14)27-11-5-6-17(13(22)7-11)29-15-3-2-4-16-12(15)8-19(24)30-16/h2-10H,24H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 440.29 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-1-benzofuran-4-yl)oxy]-3-chlorophenyl]-6-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 70967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).