4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine

C28H22BCl5N8O4 — CID 157475484

IUPAC4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2[nH]ccc2n1.Nc1nc(Cl)c2[nH]ccc2n1.OB(O)c1c(Cl)cc(Cl)c2c1CCO2
InChIInChI=1S/C14H10Cl2N4O.C8H7BCl2O3.C6H5ClN4/c15-7-5-8(16)13-6(2-4-21-13)10(7)12-11-9(1-3-18-11)19-14(17)20-12;10-5-3-6(11)8-4(1-2-14-8)7(5)9(12)13;7-5-4-3(1-2-9-4)10-6(8)11-5/h1,3,5,18H,2,4H2,(H2,17,19,20);3,12-13H,1-2H2;1-2,9H,(H2,8,10,11)
InChIKeyBVNQOZSMIUKXQL-UHFFFAOYSA-N
MW722.61 g/mol
LogP5.25
Rot. Bonds2

About 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine

4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 157475484) has the molecular formula C28H22BCl5N8O4 and a molecular weight of 722.61 g/mol. Its IUPAC name is 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID157475484
Molecular FormulaC28H22BCl5N8O4
Molecular Weight722.61 g/mol
Exact Mass720.03
IUPAC Name4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2[nH]ccc2n1.Nc1nc(Cl)c2[nH]ccc2n1.OB(O)c1c(Cl)cc(Cl)c2c1CCO2
InChIInChI=1S/C14H10Cl2N4O.C8H7BCl2O3.C6H5ClN4/c15-7-5-8(16)13-6(2-4-21-13)10(7)12-11-9(1-3-18-11)19-14(17)20-12;10-5-3-6(11)8-4(1-2-14-8)7(5)9(12)13;7-5-4-3(1-2-9-4)10-6(8)11-5/h1,3,5,18H,2,4H2,(H2,17,19,20);3,12-13H,1-2H2;1-2,9H,(H2,8,10,11)
InChIKeyBVNQOZSMIUKXQL-UHFFFAOYSA-N
XLogP5.25
TPSA194.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.61
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 69166010
4-[2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 69167178
4-(2,4-dichloro-5-propan-2-yloxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 69167275
4-(2,4-dichloro-5-propan-2-yloxyphenyl)-N,N-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2-carboximidamide
CID 69167675
N'-[4-(2,4-dichloro-5-propan-2-yloxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 69167676
4-[2,4-dichloro-5-[2-(dimethylamino)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 71098844
N'-[4-(2,4-dichloro-5-propan-2-yloxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 89272526
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 102514681
4-(5,7-Dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine
CID 118576632
4-(2,4-dichloro-5-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 118576638
Methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 118576671
1-[2-Amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone
CID 118587688

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 157475484) is 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine is Nc1nc(-c2c(Cl)cc(Cl)c3c2CCO3)c2[nH]ccc2n1.Nc1nc(Cl)c2[nH]ccc2n1.OB(O)c1c(Cl)cc(Cl)c2c1CCO2.
What is the InChIKey of 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is BVNQOZSMIUKXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O.C8H7BCl2O3.C6H5ClN4/c15-7-5-8(16)13-6(2-4-21-13)10(7)12-11-9(1-3-18-11)19-14(17)20-12;10-5-3-6(11)8-4(1-2-14-8)7(5)9(12)13;7-5-4-3(1-2-9-4)10-6(8)11-5/h1,3,5,18H,2,4H2,(H2,17,19,20);3,12-13H,1-2H2;1-2,9H,(H2,8,10,11).
What are the key properties of 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 722.61 g/mol, XLogP of 5.25, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)boronic acid;4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 157475484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).