2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide

C24H32ClN7O2 — CID 170358267

About 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide

2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide (PubChem CID 170358267) has the molecular formula C24H32ClN7O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 170358267
• Molecular Formula: C24H32ClN7O2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
• SMILES: CC(C)c1cnn2c(NCc3cccc(NC(=O)CCl)c3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
• InChI: InChI=1S/C24H32ClN7O2/c1-15(2)19-13-29-32-22(28-11-16-4-3-5-18(8-16)30-23(34)10-25)9-21(31-24(19)32)27-12-17-6-7-26-14-20(17)33/h3-5,8-9,13,15,17,20,26,28,33H,6-7,10-12,14H2,1-2H3,(H,27,31)(H,30,34)/t17-,20+/m1/s1
• InChIKey: UEMIOKIVQZKCSK-XLIONFOSSA-N
• XLogP: 3.02
• TPSA: 115.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide (CID 170358267) is 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide is CC(C)c1cnn2c(NCc3cccc(NC(=O)CCl)c3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.

What is the InChIKey of 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide?

The InChIKey is UEMIOKIVQZKCSK-XLIONFOSSA-N. The full InChI is InChI=1S/C24H32ClN7O2/c1-15(2)19-13-29-32-22(28-11-16-4-3-5-18(8-16)30-23(34)10-25)9-21(31-24(19)32)27-12-17-6-7-26-14-20(17)33/h3-5,8-9,13,15,17,20,26,28,33H,6-7,10-12,14H2,1-2H3,(H,27,31)(H,30,34)/t17-,20+/m1/s1.

What are the key properties of 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide?

2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide has a molecular weight of 486.02 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 170358267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).