3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide

C26H34N8O — CID 11677236

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCC1
InChIInChI=1S/C26H34N8O/c35-25(27-13-3-17-34-15-1-2-16-34)11-6-19-4-9-21(10-5-19)29-26-28-14-12-23(31-26)30-24-18-22(32-33-24)20-7-8-20/h4-5,9-10,12,14,18,20H,1-3,6-8,11,13,15-17H2,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyZASNXHHFGSOWBY-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.10
Rot. Bonds12

About 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 11677236) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID11677236
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCC1
InChIInChI=1S/C26H34N8O/c35-25(27-13-3-17-34-15-1-2-16-34)11-6-19-4-9-21(10-5-19)29-26-28-14-12-23(31-26)30-24-18-22(32-33-24)20-7-8-20/h4-5,9-10,12,14,18,20H,1-3,6-8,11,13,15-17H2,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyZASNXHHFGSOWBY-UHFFFAOYSA-N
XLogP4.10
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 11677236) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide is O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCC1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is ZASNXHHFGSOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c35-25(27-13-3-17-34-15-1-2-16-34)11-6-19-4-9-21(10-5-19)29-26-28-14-12-23(31-26)30-24-18-22(32-33-24)20-7-8-20/h4-5,9-10,12,14,18,20H,1-3,6-8,11,13,15-17H2,(H,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 474.61 g/mol, XLogP of 4.10, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 11677236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).