5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid

C25H33N5O5 — CID 129024320

IUPAC5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C
InChIInChI=1S/C25H33N5O5/c1-16(2)23(26)22-20(35-15-17-4-9-33-10-5-17)14-19(25(31)32)29-24(22)28-18-3-6-27-21(13-18)30-7-11-34-12-8-30/h3,6,13-14,16-17,26H,4-5,7-12,15H2,1-2H3,(H,31,32)(H,27,28,29)/b26-23+
InChIKeyVYGTYCPNNUVKAH-WNAAXNPUSA-N
MW483.57 g/mol
LogP3.58
Rot. Bonds9

About 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid

5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid (PubChem CID 129024320) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
PubChem CID129024320
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C
InChIInChI=1S/C25H33N5O5/c1-16(2)23(26)22-20(35-15-17-4-9-33-10-5-17)14-19(25(31)32)29-24(22)28-18-3-6-27-21(13-18)30-7-11-34-12-8-30/h3,6,13-14,16-17,26H,4-5,7-12,15H2,1-2H3,(H,31,32)(H,27,28,29)/b26-23+
InChIKeyVYGTYCPNNUVKAH-WNAAXNPUSA-N
XLogP3.58
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid (CID 129024320) is 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCC2CCOCC2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C.
What is the InChIKey of 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
The InChIKey is VYGTYCPNNUVKAH-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-16(2)23(26)22-20(35-15-17-4-9-33-10-5-17)14-19(25(31)32)29-24(22)28-18-3-6-27-21(13-18)30-7-11-34-12-8-30/h3,6,13-14,16-17,26H,4-5,7-12,15H2,1-2H3,(H,31,32)(H,27,28,29)/b26-23+.
What are the key properties of 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid?
5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).