1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea

C18H23N7O — CID 145099939

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@@H]2CCN(C)C2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C18H23N7O/c1-12-7-14(3-5-20-12)22-16-10-21-17(8-13(16)9-19)24-18(26)23-15-4-6-25(2)11-15/h3,5,7-10,15,19H,4,6,11H2,1-2H3,(H,20,22)(H2,21,23,24,26)/b19-9+/t15-/m1/s1
InChIKeyBELYXXWLNOTHBJ-VTNJTDAWSA-N
MW353.43 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea (PubChem CID 145099939) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
PubChem CID145099939
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
SMILES[H]/N=C/c1cc(NC(=O)N[C@@H]2CCN(C)C2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C18H23N7O/c1-12-7-14(3-5-20-12)22-16-10-21-17(8-13(16)9-19)24-18(26)23-15-4-6-25(2)11-15/h3,5,7-10,15,19H,4,6,11H2,1-2H3,(H,20,22)(H2,21,23,24,26)/b19-9+/t15-/m1/s1
InChIKeyBELYXXWLNOTHBJ-VTNJTDAWSA-N
XLogP2.35
TPSA106.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea (CID 145099939) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea is [H]/N=C/c1cc(NC(=O)N[C@@H]2CCN(C)C2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
The InChIKey is BELYXXWLNOTHBJ-VTNJTDAWSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12-7-14(3-5-20-12)22-16-10-21-17(8-13(16)9-19)24-18(26)23-15-4-6-25(2)11-15/h3,5,7-10,15,19H,4,6,11H2,1-2H3,(H,20,22)(H2,21,23,24,26)/b19-9+/t15-/m1/s1.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea has a molecular weight of 353.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 145099939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).