benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate

C35H47ClN8O5 — CID 175690740

About benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate

benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 175690740) has the molecular formula C35H47ClN8O5 and a molecular weight of 695.27 g/mol. Its IUPAC name is benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 175690740
• Molecular Formula: C35H47ClN8O5
• Molecular Weight: 695.27 g/mol
• Exact Mass: 694.34
• IUPAC Name: benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCNC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C35H47ClN8O5/c1-35(2,3)49-33(46)38-17-16-37-30(45)21-44(34(47)48-22-24-8-6-5-7-9-24)26-14-12-25(13-15-26)41-32-39-20-28(36)31(42-32)27-19-40-43(4)29(27)18-23-10-11-23/h5-9,19-20,23,25-26H,10-18,21-22H2,1-4H3,(H,37,45)(H,38,46)(H,39,41,42)
• InChIKey: XEUAGAHIUHRXDC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.27
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate (CID 175690740) is benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCNC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is XEUAGAHIUHRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN8O5/c1-35(2,3)49-33(46)38-17-16-37-30(45)21-44(34(47)48-22-24-8-6-5-7-9-24)26-14-12-25(13-15-26)41-32-39-20-28(36)31(42-32)27-19-40-43(4)29(27)18-23-10-11-23/h5-9,19-20,23,25-26H,10-18,21-22H2,1-4H3,(H,37,45)(H,38,46)(H,39,41,42).

What are the key properties of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate?

benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 695.27 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 175690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).