4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

About 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622252) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name	4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID	171622252
Molecular Formula	C28H31N9O3
Molecular Weight	541.62 g/mol
Exact Mass	541.25
IUPAC Name	4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILES	Cc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCN(c4nccn4C)CC3)cc2)cnc2c1NCCO2
InChI	InChI=1S/C28H31N9O3/c1-18-22(17-32-27-24(18)29-10-16-40-27)34-21-7-8-30-25(38)23(21)26(39)33-19-3-5-20(6-4-19)36-12-14-37(15-13-36)28-31-9-11-35(28)2/h3-9,11,17,29H,10,12-16H2,1-2H3,(H,33,39)(H2,30,34,38)
InChIKey	XZYUACILWKEIOO-UHFFFAOYSA-N
XLogP	2.94
TPSA	132.44 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 171622252) is 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is Cc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCN(c4nccn4C)CC3)cc2)cnc2c1NCCO2.

What is the InChIKey of 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is XZYUACILWKEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-18-22(17-32-27-24(18)29-10-16-40-27)34-21-7-8-30-25(38)23(21)26(39)33-19-3-5-20(6-4-19)36-12-14-37(15-13-36)28-31-9-11-35(28)2/h3-9,11,17,29H,10,12-16H2,1-2H3,(H,33,39)(H2,30,34,38).

What are the key properties of 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?

4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).