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

C26H34N8O2 — CID 59758048

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCOCC1
InChIInChI=1S/C26H34N8O2/c35-25(27-11-1-13-34-14-16-36-17-15-34)9-4-19-2-7-21(8-3-19)29-26-28-12-10-23(31-26)30-24-18-22(32-33-24)20-5-6-20/h2-3,7-8,10,12,18,20H,1,4-6,9,11,13-17H2,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyCLVKQAUYXOAIRN-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.34
Rot. Bonds12

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

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 59758048) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID59758048
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCOCC1
InChIInChI=1S/C26H34N8O2/c35-25(27-11-1-13-34-14-16-36-17-15-34)9-4-19-2-7-21(8-3-19)29-26-28-12-10-23(31-26)30-24-18-22(32-33-24)20-5-6-20/h2-3,7-8,10,12,18,20H,1,4-6,9,11,13-17H2,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyCLVKQAUYXOAIRN-UHFFFAOYSA-N
XLogP3.34
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 59758048) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-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-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide is O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCOCC1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is CLVKQAUYXOAIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c35-25(27-11-1-13-34-14-16-36-17-15-34)9-4-19-2-7-21(8-3-19)29-26-28-12-10-23(31-26)30-24-18-22(32-33-24)20-5-6-20/h2-3,7-8,10,12,18,20H,1,4-6,9,11,13-17H2,(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-morpholin-4-ylpropyl)propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 490.61 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 59758048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).