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

C27H42ClN7O2 — CID 146345200

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

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide (PubChem CID 146345200) has the molecular formula C27H42ClN7O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide.

Molecular Properties

• Compound Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide
• PubChem CID: 146345200
• Molecular Formula: C27H42ClN7O2
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.31
• IUPAC Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide
• SMILES: CON(C)C(=O)CCCCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
• InChI: InChI=1S/C27H42ClN7O2/c1-34-24(16-19-9-10-19)22(17-31-34)26-23(28)18-30-27(33-26)32-21-13-11-20(12-14-21)29-15-7-5-4-6-8-25(36)35(2)37-3/h17-21,29H,4-16H2,1-3H3,(H,30,32,33)
• InChIKey: NJSXWCCUTMUBMG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]amino]-N-methoxy-N-methylheptanamide?

The IUPAC name of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide (CID 146345200) is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide.

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

The canonical SMILES for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide is CON(C)C(=O)CCCCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1.

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

The InChIKey is NJSXWCCUTMUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN7O2/c1-34-24(16-19-9-10-19)22(17-31-34)26-23(28)18-30-27(33-26)32-21-13-11-20(12-14-21)29-15-7-5-4-6-8-25(36)35(2)37-3/h17-21,29H,4-16H2,1-3H3,(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]amino]-N-methoxy-N-methylheptanamide?

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide has a molecular weight of 532.13 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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]amino]-N-methoxy-N-methylheptanamide is sourced from PubChem (CID 146345200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).