4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine

C17H20N6O — CID 144594944

IUPAC4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(CC)c(C)c23)c(OC)cc1N
InChIInChI=1S/C17H20N6O/c1-4-12-9(2)15-16(22-12)20-8-21-17(15)23-13-5-10(7-18)11(19)6-14(13)24-3/h5-8,18H,4,19H2,1-3H3,(H2,20,21,22,23)/b18-7+
InChIKeyKZGKQDIFLKRWPX-CNHKJKLMSA-N
MW324.39 g/mol
LogP3.16
Rot. Bonds5

About 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine

4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine (PubChem CID 144594944) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
PubChem CID144594944
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(CC)c(C)c23)c(OC)cc1N
InChIInChI=1S/C17H20N6O/c1-4-12-9(2)15-16(22-12)20-8-21-17(15)23-13-5-10(7-18)11(19)6-14(13)24-3/h5-8,18H,4,19H2,1-3H3,(H2,20,21,22,23)/b18-7+
InChIKeyKZGKQDIFLKRWPX-CNHKJKLMSA-N
XLogP3.16
TPSA112.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 123937415
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
4-[[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]butan-2-one
CID 123988050
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine?
The IUPAC name of 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine (CID 144594944) is 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncnc3[nH]c(CC)c(C)c23)c(OC)cc1N.
What is the InChIKey of 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine?
The InChIKey is KZGKQDIFLKRWPX-CNHKJKLMSA-N. The full InChI is InChI=1S/C17H20N6O/c1-4-12-9(2)15-16(22-12)20-8-21-17(15)23-13-5-10(7-18)11(19)6-14(13)24-3/h5-8,18H,4,19H2,1-3H3,(H2,20,21,22,23)/b18-7+.
What are the key properties of 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine?
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine has a molecular weight of 324.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 144594944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).