[1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid

C28H32Cl2N6O4 — CID 87658362

About [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid

[1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 87658362) has the molecular formula C28H32Cl2N6O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 87658362
• Molecular Formula: C28H32Cl2N6O4
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.19
• IUPAC Name: [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CCc2cc(Nc3nc(Cl)ncc3Cl)ccc2N2CCC(NC(=O)O)C2)c1
• InChI: InChI=1S/C28H32Cl2N6O4/c1-28(2,3)40-27(39)34-19-6-4-5-17(13-19)7-8-18-14-20(32-24-22(29)15-31-25(30)35-24)9-10-23(18)36-12-11-21(16-36)33-26(37)38/h4-6,9-10,13-15,21,33H,7-8,11-12,16H2,1-3H3,(H,34,39)(H,37,38)(H,31,32,35)
• InChIKey: PPUIXQHDGANTJI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	6.51
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-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid (CID 87658362) is [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)OC(=O)Nc1cccc(CCc2cc(Nc3nc(Cl)ncc3Cl)ccc2N2CCC(NC(=O)O)C2)c1.

What is the InChIKey of [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is PPUIXQHDGANTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4/c1-28(2,3)40-27(39)34-19-6-4-5-17(13-19)7-8-18-14-20(32-24-22(29)15-31-25(30)35-24)9-10-23(18)36-12-11-21(16-36)33-26(37)38/h4-6,9-10,13-15,21,33H,7-8,11-12,16H2,1-3H3,(H,34,39)(H,37,38)(H,31,32,35).

What are the key properties of [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid?

[1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 587.51 g/mol, XLogP of 6.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).