4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine

C32H44N10O2 — CID 145410138

About 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine (PubChem CID 145410138) has the molecular formula C32H44N10O2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine.

Molecular Properties

• Compound Name: 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine
• PubChem CID: 145410138
• Molecular Formula: C32H44N10O2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.36
• IUPAC Name: 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine
• SMILES: C=O.CN.[H]/N=C(\c1ccc(N2CCN(CC)CC2)cc1)c1c(N)ncnc1Nc1ccc(Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C30H37N9O.CH5N.CH2O/c1-5-38-14-16-39(17-15-38)23-12-6-20(7-13-23)27(31)26-28(32)33-19-34-29(26)36-22-10-8-21(9-11-22)35-25-18-24(40-37-25)30(2,3)4;2*1-2/h6-13,18-19,31H,5,14-17H2,1-4H3,(H,35,37)(H3,32,33,34,36);2H2,1H3;1H2/b31-27+
• InChIKey: DHCWNSBLKSLGKO-OISMXEOCSA-N
• XLogP: 4.78
• TPSA: 175.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine (CID 145410138) is 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine.

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

The canonical SMILES for 4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine is C=O.CN.[H]/N=C(\c1ccc(N2CCN(CC)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-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine?

The InChIKey is DHCWNSBLKSLGKO-OISMXEOCSA-N. The full InChI is InChI=1S/C30H37N9O.CH5N.CH2O/c1-5-38-14-16-39(17-15-38)23-12-6-20(7-13-23)27(31)26-28(32)33-19-34-29(26)36-22-10-8-21(9-11-22)35-25-18-24(40-37-25)30(2,3)4;2*1-2/h6-13,18-19,31H,5,14-17H2,1-4H3,(H,35,37)(H3,32,33,34,36);2H2,1H3;1H2/b31-27+;;.

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

4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine has a molecular weight of 600.77 g/mol, XLogP of 4.78, 8 rotatable bonds, 5 hydrogen bond donors, and 12 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-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine is sourced from PubChem (CID 145410138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).