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

C29H34N6O4 — CID 129024114

IUPAC5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCOCC2)n1)C(C)C
InChIInChI=1S/C29H34N6O4/c1-19(2)27(30)26-22(20-6-8-21(9-7-20)34-10-14-38-15-11-34)18-23(29(36)37)31-28(26)33-24-4-3-5-25(32-24)35-12-16-39-17-13-35/h3-9,18-19,30H,10-17H2,1-2H3,(H,36,37)(H,31,32,33)/b30-27+
InChIKeyYLQFIKYSWKRFSD-KDJFERLWSA-N
MW530.63 g/mol
LogP4.28
Rot. Bonds8

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

5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid (PubChem CID 129024114) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid
PubChem CID129024114
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCOCC2)n1)C(C)C
InChIInChI=1S/C29H34N6O4/c1-19(2)27(30)26-22(20-6-8-21(9-7-20)34-10-14-38-15-11-34)18-23(29(36)37)31-28(26)33-24-4-3-5-25(32-24)35-12-16-39-17-13-35/h3-9,18-19,30H,10-17H2,1-2H3,(H,36,37)(H,31,32,33)/b30-27+
InChIKeyYLQFIKYSWKRFSD-KDJFERLWSA-N
XLogP4.28
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.28
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)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid (CID 129024114) is 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCOCC2)n1)C(C)C.
What is the InChIKey of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid?
The InChIKey is YLQFIKYSWKRFSD-KDJFERLWSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-19(2)27(30)26-22(20-6-8-21(9-7-20)34-10-14-38-15-11-34)18-23(29(36)37)31-28(26)33-24-4-3-5-25(32-24)35-12-16-39-17-13-35/h3-9,18-19,30H,10-17H2,1-2H3,(H,36,37)(H,31,32,33)/b30-27+.
What are the key properties of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid?
5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(6-morpholin-4-yl-2-pyridinyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 129024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).