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

C32H43ClN8O3 — CID 153449857

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

[2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153449857) has the molecular formula C32H43ClN8O3 and a molecular weight of 623.20 g/mol. Its IUPAC name is [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 153449857
• Molecular Formula: C32H43ClN8O3
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.31
• IUPAC Name: [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(Cc4ccccc4)C(=O)OCC(=O)NCCCCN)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C32H43ClN8O3/c1-40-28(17-22-9-10-22)26(18-37-40)30-27(33)19-36-31(39-30)38-24-11-13-25(14-12-24)41(20-23-7-3-2-4-8-23)32(43)44-21-29(42)35-16-6-5-15-34/h2-4,7-8,18-19,22,24-25H,5-6,9-17,20-21,34H2,1H3,(H,35,42)(H,36,38,39)
• InChIKey: BDUQIICFGBUNTK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153449857) is [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(Cc4ccccc4)C(=O)OCC(=O)NCCCCN)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is BDUQIICFGBUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN8O3/c1-40-28(17-22-9-10-22)26(18-37-40)30-27(33)19-36-31(39-30)38-24-11-13-25(14-12-24)41(20-23-7-3-2-4-8-23)32(43)44-21-29(42)35-16-6-5-15-34/h2-4,7-8,18-19,22,24-25H,5-6,9-17,20-21,34H2,1H3,(H,35,42)(H,36,38,39).

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

[2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 623.20 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-aminobutylamino)-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153449857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).