N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C38H34N12O — CID 159372491

IUPACN-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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.c1ccc(CNc2ncnc3cc[nH]c23)cc1.c1ccc(Nc2ncnc3cc[nH]c23)cc1
InChIInChI=1S/C13H12N4O.C13H12N4.C12H10N4/c1-18-10-4-2-9(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/h2-8,14H,1H3,(H,15,16,17);1-7,9,14H,8H2,(H,15,16,17);1-8,13H,(H,14,15,16)
InChIKeyLJXKBFZPGCERBT-UHFFFAOYSA-N
MW674.77 g/mol
LogP7.98
Rot. Bonds8

About N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 159372491) has the molecular formula C38H34N12O and a molecular weight of 674.77 g/mol. Its IUPAC name is N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID159372491
Molecular FormulaC38H34N12O
Molecular Weight674.77 g/mol
Exact Mass674.30
IUPAC NameN-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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.c1ccc(CNc2ncnc3cc[nH]c23)cc1.c1ccc(Nc2ncnc3cc[nH]c23)cc1
InChIInChI=1S/C13H12N4O.C13H12N4.C12H10N4/c1-18-10-4-2-9(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/h2-8,14H,1H3,(H,15,16,17);1-7,9,14H,8H2,(H,15,16,17);1-8,13H,(H,14,15,16)
InChIKeyLJXKBFZPGCERBT-UHFFFAOYSA-N
XLogP7.98
TPSA170.03 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 57.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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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Related Compounds

N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 12843607
N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;prop-1-ene
CID 143477774
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
4-N-(4-methoxyphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144334
N-[(4-methoxyphenyl)methyl]-4-(quinazolin-4-ylamino)benzamide
CID 2501443
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
N-benzyl-2-(4-methoxyphenyl)quinazolin-4-amine
CID 949742
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 159372491) is N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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;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;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.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;N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is LJXKBFZPGCERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O.C13H12N4.C12H10N4/c1-18-10-4-2-9(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/h2-8,14H,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;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;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 674.77 g/mol, XLogP of 7.98, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;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 159372491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).