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

C₂₂H₂₆ClN₇O₂ — CID 118475653

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

N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475653) has the molecular formula C₂₂H₂₆ClN₇O₂ and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 118475653
• Molecular Formula: C₂₂H₂₆ClN₇O₂
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1
• InChI: InChI=1S/C22H26ClN7O2/c1-5-19(31)27-16-8-6-7-15(9-16)10-24-20-18(23)12-25-21(29-20)28-17-11-26-30(13-17)22(2,3)14-32-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,27,31)(H2,24,25,28,29)
• InChIKey: PTZVTRITXCCUOQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	4.19
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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475653) is N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

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

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

The InChIKey is PTZVTRITXCCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-5-19(31)27-16-8-6-7-15(9-16)10-24-20-18(23)12-25-21(29-20)28-17-11-26-30(13-17)22(2,3)14-32-4/h5-9,11-13H,1,10,14H2,2-4H3,(H,27,31)(H2,24,25,28,29).

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

N-[3-[[[5-chloro-2-[[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 455.95 g/mol, XLogP of 4.19, 10 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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118475653 — identifiers, structure, computed properties (public domain)

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