1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C18H24ClN7O2 — CID 78132610

About 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 78132610) has the molecular formula C18H24ClN7O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 78132610
• Molecular Formula: C18H24ClN7O2
• Molecular Weight: 405.89 g/mol
• Exact Mass: 405.17
• IUPAC Name: 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl
• InChI: InChI=1S/C18H24ClN7O2/c1-2-16(28)26-6-4-3-5-14(26)10-20-17-15(19)11-21-18(24-17)23-13-9-22-25(12-13)7-8-27/h2,9,11-12,14,27H,1,3-8,10H2,(H2,20,21,23,24)
• InChIKey: DEAIETUFAWQIJP-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.89
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 78132610) is 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl.

What is the InChIKey of 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DEAIETUFAWQIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O2/c1-2-16(28)26-6-4-3-5-14(26)10-20-17-15(19)11-21-18(24-17)23-13-9-22-25(12-13)7-8-27/h2,9,11-12,14,27H,1,3-8,10H2,(H2,20,21,23,24).

What are the key properties of 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 405.89 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).