4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine

About 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 145410074) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name	4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
PubChem CID	145410074
Molecular Formula	C31H39N9O2
Molecular Weight	569.71 g/mol
Exact Mass	569.32
IUPAC Name	4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES	[H]/N=C(\c1ccc(OCCN2CCN(C)CC2)cc1)c1c(N)ncnc1Nc1ccc(Nc2cc(C(C)(C)C)on2)cc1
InChI	InChI=1S/C31H39N9O2/c1-31(2,3)25-19-26(38-42-25)36-22-7-9-23(10-8-22)37-30-27(29(33)34-20-35-30)28(32)21-5-11-24(12-6-21)41-18-17-40-15-13-39(4)14-16-40/h5-12,19-20,32H,13-18H2,1-4H3,(H,36,38)(H3,33,34,35,37)/b32-28+
InChIKey	VSARFLJBXRHZIX-VEWQFJOQSA-N
XLogP	4.87
TPSA	141.45 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 145410074) is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(OCCN2CCN(C)CC2)cc1)c1c(N)ncnc1Nc1ccc(Nc2cc(C(C)(C)C)on2)cc1.

What is the InChIKey of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?

The InChIKey is VSARFLJBXRHZIX-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)25-19-26(38-42-25)36-22-7-9-23(10-8-22)37-30-27(29(33)34-20-35-30)28(32)21-5-11-24(12-6-21)41-18-17-40-15-13-39(4)14-16-40/h5-12,19-20,32H,13-18H2,1-4H3,(H,36,38)(H3,33,34,35,37)/b32-28+.

What are the key properties of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 569.71 g/mol, XLogP of 4.87, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145410074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).