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

C27H36N8O — CID 24891243

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCCC1
InChIInChI=1S/C27H36N8O/c36-26(28-14-4-18-35-16-2-1-3-17-35)12-7-20-5-10-22(11-6-20)30-27-29-15-13-24(32-27)31-25-19-23(33-34-25)21-8-9-21/h5-6,10-11,13,15,19,21H,1-4,7-9,12,14,16-18H2,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyNFNIHGWEBWHFOS-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.49
Rot. Bonds12

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

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide (PubChem CID 24891243) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide
PubChem CID24891243
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCCC1
InChIInChI=1S/C27H36N8O/c36-26(28-14-4-18-35-16-2-1-3-17-35)12-7-20-5-10-22(11-6-20)30-27-29-15-13-24(32-27)31-25-19-23(33-34-25)21-8-9-21/h5-6,10-11,13,15,19,21H,1-4,7-9,12,14,16-18H2,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyNFNIHGWEBWHFOS-UHFFFAOYSA-N
XLogP4.49
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.49
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-piperidin-1-ylpropyl)propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide (CID 24891243) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-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-piperidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide is O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCCN1CCCCC1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide?
The InChIKey is NFNIHGWEBWHFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c36-26(28-14-4-18-35-16-2-1-3-17-35)12-7-20-5-10-22(11-6-20)30-27-29-15-13-24(32-27)31-25-19-23(33-34-25)21-8-9-21/h5-6,10-11,13,15,19,21H,1-4,7-9,12,14,16-18H2,(H,28,36)(H3,29,30,31,32,33,34).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-piperidin-1-ylpropyl)propanamide has a molecular weight of 488.64 g/mol, XLogP of 4.49, 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-piperidin-1-ylpropyl)propanamide is sourced from PubChem (CID 24891243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).