1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea

C27H32ClN7O2 — CID 59363109

About 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea

1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea (PubChem CID 59363109) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea.

Molecular Properties

• Compound Name: 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
• PubChem CID: 59363109
• Molecular Formula: C27H32ClN7O2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
• SMILES: O=C(Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl)NC1CCCCC1
• InChI: InChI=1S/C27H32ClN7O2/c28-22-18-29-26(30-20-10-12-21(13-11-20)35-14-16-37-17-15-35)34-25(22)32-23-8-4-5-9-24(23)33-27(36)31-19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,33,36)(H2,29,30,32,34)
• InChIKey: ONNSYBMFSLDITM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea?

The IUPAC name of 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea (CID 59363109) is 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea.

What is the SMILES notation for 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea?

The canonical SMILES for 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea is O=C(Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl)NC1CCCCC1.

What is the InChIKey of 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea?

The InChIKey is ONNSYBMFSLDITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c28-22-18-29-26(30-20-10-12-21(13-11-20)35-14-16-37-17-15-35)34-25(22)32-23-8-4-5-9-24(23)33-27(36)31-19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,33,36)(H2,29,30,32,34).

What are the key properties of 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea?

1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea has a molecular weight of 522.05 g/mol, XLogP of 5.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 59363109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).