N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide

C₁₉H₁₇N₇O — CID 155543651

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide (PubChem CID 155543651) has the molecular formula C₁₉H₁₇N₇O and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
• PubChem CID: 155543651
• Molecular Formula: C₁₉H₁₇N₇O
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.15
• IUPAC Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
• SMILES: C#CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
• InChI: InChI=1S/C19H17N7O/c1-2-18(27)21-13-4-3-5-14(10-13)22-19-20-9-8-16(24-19)23-17-11-15(25-26-17)12-6-7-12/h1,3-5,8-12H,6-7H2,(H,21,27)(H3,20,22,23,24,25,26)
• InChIKey: SOJGEUIFNAUJSA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?

The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide (CID 155543651) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide.

What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?

The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide is C#CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.

What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?

The InChIKey is SOJGEUIFNAUJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-2-18(27)21-13-4-3-5-14(10-13)22-19-20-9-8-16(24-19)23-17-11-15(25-26-17)12-6-7-12/h1,3-5,8-12H,6-7H2,(H,21,27)(H3,20,22,23,24,25,26).

What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide has a molecular weight of 359.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide is sourced from PubChem (CID 155543651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155543651 — identifiers, structure, computed properties (public domain)

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