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

C32H37N9O4 — CID 138526115

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

1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 138526115) has the molecular formula C32H37N9O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is 1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)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-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 138526115
• Molecular Formula: C32H37N9O4
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.30
• IUPAC Name: 1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: [H]/N=C(\c1ccc(CCC(=O)N2CCOCC2)cc1)c1c(N)ncnc1Nc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C32H37N9O4/c1-32(2,3)24-18-25(40-45-24)39-31(43)38-23-11-9-22(10-12-23)37-30-27(29(34)35-19-36-30)28(33)21-7-4-20(5-8-21)6-13-26(42)41-14-16-44-17-15-41/h4-5,7-12,18-19,33H,6,13-17H2,1-3H3,(H3,34,35,36,37)(H2,38,39,40,43)/b33-28+
• InChIKey: ZMHHPLUKAIEVSQ-PJJLUWSFSA-N
• XLogP: 4.94
• TPSA: 184.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-(3-morpholin-4-yl-3-oxopropyl)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-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 138526115) is 1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)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-(3-morpholin-4-yl-3-oxopropyl)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-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is [H]/N=C(\c1ccc(CCC(=O)N2CCOCC2)cc1)c1c(N)ncnc1Nc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.

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

The InChIKey is ZMHHPLUKAIEVSQ-PJJLUWSFSA-N. The full InChI is InChI=1S/C32H37N9O4/c1-32(2,3)24-18-25(40-45-24)39-31(43)38-23-11-9-22(10-12-23)37-30-27(29(34)35-19-36-30)28(33)21-7-4-20(5-8-21)6-13-26(42)41-14-16-44-17-15-41/h4-5,7-12,18-19,33H,6,13-17H2,1-3H3,(H3,34,35,36,37)(H2,38,39,40,43)/b33-28+.

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

1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 611.71 g/mol, XLogP of 4.94, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 138526115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).