7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide

C25H38ClN7O — CID 146345211

About 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide

7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide (PubChem CID 146345211) has the molecular formula C25H38ClN7O and a molecular weight of 488.08 g/mol. Its IUPAC name is 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide.

Molecular Properties

• Compound Name: 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide
• PubChem CID: 146345211
• Molecular Formula: C25H38ClN7O
• Molecular Weight: 488.08 g/mol
• Exact Mass: 487.28
• IUPAC Name: 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NC(=O)CCCCCCN)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C25H38ClN7O/c1-33-22(14-17-7-8-17)20(15-29-33)24-21(26)16-28-25(32-24)31-19-11-9-18(10-12-19)30-23(34)6-4-2-3-5-13-27/h15-19H,2-14,27H2,1H3,(H,30,34)(H,28,31,32)
• InChIKey: MSIQZIUCESQXEC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.08
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide?

The IUPAC name of 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide (CID 146345211) is 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide.

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

The canonical SMILES for 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide is Cn1ncc(-c2nc(NC3CCC(NC(=O)CCCCCCN)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide?

The InChIKey is MSIQZIUCESQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN7O/c1-33-22(14-17-7-8-17)20(15-29-33)24-21(26)16-28-25(32-24)31-19-11-9-18(10-12-19)30-23(34)6-4-2-3-5-13-27/h15-19H,2-14,27H2,1H3,(H,30,34)(H,28,31,32).

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

7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide has a molecular weight of 488.08 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide is sourced from PubChem (CID 146345211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).