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

C32H39N9O3 — CID 138526156

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

1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 138526156) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-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-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 138526156
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: 1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: [H]/N=C(\c1ccc(C2CCN(CCO)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C32H39N9O3/c1-32(2,3)25-18-26(40-44-25)39-31(43)38-24-10-8-23(9-11-24)37-30-27(29(34)35-19-36-30)28(33)22-6-4-20(5-7-22)21-12-14-41(15-13-21)16-17-42/h4-11,18-19,21,33,42H,12-17H2,1-3H3,(H3,34,35,36,37)(H2,38,39,40,43)/b33-28+
• InChIKey: HQWUXIQVCLFKJM-PJJLUWSFSA-N
• XLogP: 5.32
• TPSA: 178.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
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-[1-(2-hydroxyethyl)piperidin-4-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-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 138526156) is 1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-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-[1-(2-hydroxyethyl)piperidin-4-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-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is [H]/N=C(\c1ccc(C2CCN(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-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is HQWUXIQVCLFKJM-PJJLUWSFSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-32(2,3)25-18-26(40-44-25)39-31(43)38-24-10-8-23(9-11-24)37-30-27(29(34)35-19-36-30)28(33)22-6-4-20(5-7-22)21-12-14-41(15-13-21)16-17-42/h4-11,18-19,21,33,42H,12-17H2,1-3H3,(H3,34,35,36,37)(H2,38,39,40,43)/b33-28+.

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

1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 597.72 g/mol, XLogP of 5.32, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-amino-5-[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 138526156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).