2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C20H26N6 — CID 144595032

IUPAC2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(CC(C)C)c(C(C)C)c23)ccc1N
InChIInChI=1S/C20H26N6/c1-11(2)7-16-17(12(3)4)18-19(23-10-24-20(18)26-16)25-14-5-6-15(22)13(8-14)9-21/h5-6,8-12,21H,7,22H2,1-4H3,(H2,23,24,25,26)/b21-9+
InChIKeyVBLJQPKBIDLWTI-ZVBGSRNCSA-N
MW350.47 g/mol
LogP4.60
Rot. Bonds6

About 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 144595032) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID144595032
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(CC(C)C)c(C(C)C)c23)ccc1N
InChIInChI=1S/C20H26N6/c1-11(2)7-16-17(12(3)4)18-19(23-10-24-20(18)26-16)25-14-5-6-15(22)13(8-14)9-21/h5-6,8-12,21H,7,22H2,1-4H3,(H2,23,24,25,26)/b21-9+
InChIKeyVBLJQPKBIDLWTI-ZVBGSRNCSA-N
XLogP4.60
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 131967725
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-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 144966810
ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
CID 144695783
2-methanimidoyl-4-N-(5-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine;molecular hydrogen
CID 143370621
4-N-cyclohexyl-2-methanimidoylbenzene-1,4-diamine
CID 88581989
2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine
CID 143498795
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 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) is 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncnc3[nH]c(CC(C)C)c(C(C)C)c23)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is VBLJQPKBIDLWTI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H26N6/c1-11(2)7-16-17(12(3)4)18-19(23-10-24-20(18)26-16)25-14-5-6-15(22)13(8-14)9-21/h5-6,8-12,21H,7,22H2,1-4H3,(H2,23,24,25,26)/b21-9+.
What are the key properties of 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 350.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 144595032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).