N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C21H23ClN8O2 — CID 118475634

About N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475634) has the molecular formula C21H23ClN8O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475634
• Molecular Formula: C21H23ClN8O2
• Molecular Weight: 454.92 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N(C)C)c3)ncc2Cl)c1
• InChI: InChI=1S/C21H23ClN8O2/c1-4-18(31)26-15-7-5-6-14(8-15)9-23-20-17(22)11-24-21(28-20)27-16-10-25-30(12-16)13-19(32)29(2)3/h4-8,10-12H,1,9,13H2,2-3H3,(H,26,31)(H2,23,24,27,28)
• InChIKey: CPOCSQBNBLULFI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.92
LogP ≤ 5	2.89
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 N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475634) is N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CC(=O)N(C)C)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is CPOCSQBNBLULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2/c1-4-18(31)26-15-7-5-6-14(8-15)9-23-20-17(22)11-24-21(28-20)27-16-10-25-30(12-16)13-19(32)29(2)3/h4-8,10-12H,1,9,13H2,2-3H3,(H,26,31)(H2,23,24,27,28).

What are the key properties of N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 454.92 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).