1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C26H32ClN7O — CID 135255567

About 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135255567) has the molecular formula C26H32ClN7O and a molecular weight of 494.04 g/mol. Its IUPAC name is 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135255567
• Molecular Formula: C26H32ClN7O
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.24
• IUPAC Name: 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C26H32ClN7O/c1-2-24(35)33-12-9-18(10-13-33)15-28-19-6-5-7-20(14-19)31-26-29-17-22(27)25(32-26)21-16-30-34-11-4-3-8-23(21)34/h2-4,8,11,16-20,28H,1,5-7,9-10,12-15H2,(H,29,31,32)/t19-,20+/m0/s1
• InChIKey: LOBZRXHTGMAHRJ-VQTJNVASSA-N
• XLogP: 4.18
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 135255567) is 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)CC1.

What is the InChIKey of 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is LOBZRXHTGMAHRJ-VQTJNVASSA-N. The full InChI is InChI=1S/C26H32ClN7O/c1-2-24(35)33-12-9-18(10-13-33)15-28-19-6-5-7-20(14-19)31-26-29-17-22(27)25(32-26)21-16-30-34-11-4-3-8-23(21)34/h2-4,8,11,16-20,28H,1,5-7,9-10,12-15H2,(H,29,31,32)/t19-,20+/m0/s1.

What are the key properties of 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 494.04 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135255567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).