1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine

C14H16N6O — CID 70494011

IUPAC1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(NCc2c[nH]c3nc(N)ncc23)c(N)c1
InChIInChI=1S/C14H16N6O/c1-21-9-2-3-12(11(15)4-9)17-5-8-6-18-13-10(8)7-19-14(16)20-13/h2-4,6-7,17H,5,15H2,1H3,(H3,16,18,19,20)
InChIKeyUITJEBYYUUMDEM-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.74
Rot. Bonds4

About 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine

1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine (PubChem CID 70494011) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine
PubChem CID70494011
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(NCc2c[nH]c3nc(N)ncc23)c(N)c1
InChIInChI=1S/C14H16N6O/c1-21-9-2-3-12(11(15)4-9)17-5-8-6-18-13-10(8)7-19-14(16)20-13/h2-4,6-7,17H,5,15H2,1H3,(H3,16,18,19,20)
InChIKeyUITJEBYYUUMDEM-UHFFFAOYSA-N
XLogP1.74
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine with MolForge

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Related Compounds

4-methoxy-1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzene-1,2-diamine
CID 106369624
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414633
5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine
CID 46888181
4-methoxy-N-[(5-methoxy-1H-indol-3-yl)methyl]aniline
CID 20509727
4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
CID 172688559
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
2-hydrazinyl-5-methoxyaniline
CID 119013430
N-[(2-aminophenyl)methyl]-2,4-dimethoxyaniline
CID 66385425
4-fluoro-2-methoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415463
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine (CID 70494011) is 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine is COc1ccc(NCc2c[nH]c3nc(N)ncc23)c(N)c1.
What is the InChIKey of 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine?
The InChIKey is UITJEBYYUUMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-21-9-2-3-12(11(15)4-9)17-5-8-6-18-13-10(8)7-19-14(16)20-13/h2-4,6-7,17H,5,15H2,1H3,(H3,16,18,19,20).
What are the key properties of 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine?
1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine has a molecular weight of 284.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 70494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).