N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C52H45ClN16O2 — CID 158588746

IUPACN-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3cc[nH]c23)cc1.Oc1cc2ncnc(N3CCc4ccc(Cl)cc43)c2[nH]1.c1ccc(CNc2ncnc3cc[nH]c23)cc1.c1ccc(Nc2ncnc3cc[nH]c23)cc1
InChIInChI=1S/C14H11ClN4O.C13H12N4O.C13H12N4.C12H10N4/c15-9-2-1-8-3-4-19(11(8)5-9)14-13-10(16-7-17-14)6-12(20)18-13;1-18-10-4-2-9(3-5-10)17-13-12-11(6-7-14-12)15-8-16-13;1-2-4-10(5-3-1)8-15-13-12-11(6-7-14-12)16-9-17-13;1-2-4-9(5-3-1)16-12-11-10(6-7-13-11)14-8-15-12/h1-2,5-7,18,20H,3-4H2;2-8,14H,1H3,(H,15,16,17);1-7,9,14H,8H2,(H,15,16,17);1-8,13H,(H,14,15,16)
InChIKeyHUDYSXLFCFXJQX-UHFFFAOYSA-N
MW961.50 g/mol
LogP10.99
Rot. Bonds9

About N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 158588746) has the molecular formula C52H45ClN16O2 and a molecular weight of 961.50 g/mol. Its IUPAC name is N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID158588746
Molecular FormulaC52H45ClN16O2
Molecular Weight961.50 g/mol
Exact Mass960.36
IUPAC NameN-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3cc[nH]c23)cc1.Oc1cc2ncnc(N3CCc4ccc(Cl)cc43)c2[nH]1.c1ccc(CNc2ncnc3cc[nH]c23)cc1.c1ccc(Nc2ncnc3cc[nH]c23)cc1
InChIInChI=1S/C14H11ClN4O.C13H12N4O.C13H12N4.C12H10N4/c15-9-2-1-8-3-4-19(11(8)5-9)14-13-10(16-7-17-14)6-12(20)18-13;1-18-10-4-2-9(3-5-10)17-13-12-11(6-7-14-12)15-8-16-13;1-2-4-10(5-3-1)8-15-13-12-11(6-7-14-12)16-9-17-13;1-2-4-9(5-3-1)16-12-11-10(6-7-13-11)14-8-15-12/h1-2,5-7,18,20H,3-4H2;2-8,14H,1H3,(H,15,16,17);1-7,9,14H,8H2,(H,15,16,17);1-8,13H,(H,14,15,16)
InChIKeyHUDYSXLFCFXJQX-UHFFFAOYSA-N
XLogP10.99
TPSA235.07 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.50
LogP ≤ 510.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 158588746) is N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3cc[nH]c23)cc1.Oc1cc2ncnc(N3CCc4ccc(Cl)cc43)c2[nH]1.c1ccc(CNc2ncnc3cc[nH]c23)cc1.c1ccc(Nc2ncnc3cc[nH]c23)cc1.
What is the InChIKey of N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is HUDYSXLFCFXJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O.C13H12N4O.C13H12N4.C12H10N4/c15-9-2-1-8-3-4-19(11(8)5-9)14-13-10(16-7-17-14)6-12(20)18-13;1-18-10-4-2-9(3-5-10)17-13-12-11(6-7-14-12)15-8-16-13;1-2-4-10(5-3-1)8-15-13-12-11(6-7-14-12)16-9-17-13;1-2-4-9(5-3-1)16-12-11-10(6-7-13-11)14-8-15-12/h1-2,5-7,18,20H,3-4H2;2-8,14H,1H3,(H,15,16,17);1-7,9,14H,8H2,(H,15,16,17);1-8,13H,(H,14,15,16).
What are the key properties of N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 961.50 g/mol, XLogP of 10.99, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-ol;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).