4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C26H28Cl2N8O5 — CID 174289002

IUPAC4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCc1nc(NCCNCC(O)CO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccncc2C(=O)O)n1
InChIInChI=1S/C26H28Cl2N8O5/c1-14-34-24(31-7-6-30-9-16(38)13-37)23(25(35-14)36-20-4-5-29-10-18(20)26(39)40)33-12-22-32-11-21(41-22)17-8-15(27)2-3-19(17)28/h2-5,8,10-11,16,30,33,37-38H,6-7,9,12-13H2,1H3,(H,39,40)(H2,29,31,34,35,36)
InChIKeyOBEIGTAVLHXSFU-UHFFFAOYSA-N
MW603.47 g/mol
LogP3.55
Rot. Bonds14

About 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 174289002) has the molecular formula C26H28Cl2N8O5 and a molecular weight of 603.47 g/mol. Its IUPAC name is 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID174289002
Molecular FormulaC26H28Cl2N8O5
Molecular Weight603.47 g/mol
Exact Mass602.16
IUPAC Name4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCc1nc(NCCNCC(O)CO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccncc2C(=O)O)n1
InChIInChI=1S/C26H28Cl2N8O5/c1-14-34-24(31-7-6-30-9-16(38)13-37)23(25(35-14)36-20-4-5-29-10-18(20)26(39)40)33-12-22-32-11-21(41-22)17-8-15(27)2-3-19(17)28/h2-5,8,10-11,16,30,33,37-38H,6-7,9,12-13H2,1H3,(H,39,40)(H2,29,31,34,35,36)
InChIKeyOBEIGTAVLHXSFU-UHFFFAOYSA-N
XLogP3.55
TPSA190.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.47
LogP ≤ 53.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 174289002) is 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid is Cc1nc(NCCNCC(O)CO)c(NCc2ncc(-c3cc(Cl)ccc3Cl)o2)c(Nc2ccncc2C(=O)O)n1.
What is the InChIKey of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is OBEIGTAVLHXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N8O5/c1-14-34-24(31-7-6-30-9-16(38)13-37)23(25(35-14)36-20-4-5-29-10-18(20)26(39)40)33-12-22-32-11-21(41-22)17-8-15(27)2-3-19(17)28/h2-5,8,10-11,16,30,33,37-38H,6-7,9,12-13H2,1H3,(H,39,40)(H2,29,31,34,35,36).
What are the key properties of 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 603.47 g/mol, XLogP of 3.55, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(2,3-dihydroxypropylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174289002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).