7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid

C28H44ClN7O2 — CID 166681510

About 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid (PubChem CID 166681510) has the molecular formula C28H44ClN7O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid
• PubChem CID: 166681510
• Molecular Formula: C28H44ClN7O2
• Molecular Weight: 546.16 g/mol
• Exact Mass: 545.32
• IUPAC Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid
• SMILES: CN(CCCCCCCN(C)C1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1)C(=O)O
• InChI: InChI=1S/C28H44ClN7O2/c1-34(15-7-5-4-6-8-16-35(2)28(37)38)22-13-11-21(12-14-22)32-27-30-19-24(29)26(33-27)23-18-31-36(3)25(23)17-20-9-10-20/h18-22H,4-17H2,1-3H3,(H,37,38)(H,30,32,33)
• InChIKey: ICBKBQWHSYOOGR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.16
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid?

The IUPAC name of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid (CID 166681510) is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid.

What is the SMILES notation for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid?

The canonical SMILES for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid is CN(CCCCCCCN(C)C1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1)C(=O)O.

What is the InChIKey of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid?

The InChIKey is ICBKBQWHSYOOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClN7O2/c1-34(15-7-5-4-6-8-16-35(2)28(37)38)22-13-11-21(12-14-22)32-27-30-19-24(29)26(33-27)23-18-31-36(3)25(23)17-20-9-10-20/h18-22H,4-17H2,1-3H3,(H,37,38)(H,30,32,33).

What are the key properties of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid?

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid has a molecular weight of 546.16 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid is sourced from PubChem (CID 166681510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).