1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C31H38N10O3 — CID 138526110

About 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 138526110) has the molecular formula C31H38N10O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 138526110
• Molecular Formula: C31H38N10O3
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.31
• IUPAC Name: 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: [H]/N=C(\c1ccc(N2CCN(CCO)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C31H38N10O3/c1-31(2,3)24-18-25(39-44-24)38-30(43)37-22-8-6-21(7-9-22)36-29-26(28(33)34-19-35-29)27(32)20-4-10-23(11-5-20)41-14-12-40(13-15-41)16-17-42/h4-11,18-19,32,42H,12-17H2,1-3H3,(H3,33,34,35,36)(H2,37,38,39,43)/b32-27+
• InChIKey: JCTDASCEGXLGLL-QVAGMWBUSA-N
• XLogP: 4.26
• TPSA: 181.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 138526110) is 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is [H]/N=C(\c1ccc(N2CCN(CCO)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.

What is the InChIKey of 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is JCTDASCEGXLGLL-QVAGMWBUSA-N. The full InChI is InChI=1S/C31H38N10O3/c1-31(2,3)24-18-25(39-44-24)38-30(43)37-22-8-6-21(7-9-22)36-29-26(28(33)34-19-35-29)27(32)20-4-10-23(11-5-20)41-14-12-40(13-15-41)16-17-42/h4-11,18-19,32,42H,12-17H2,1-3H3,(H3,33,34,35,36)(H2,37,38,39,43)/b32-27+.

What are the key properties of 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 598.71 g/mol, XLogP of 4.26, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 138526110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).