1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea

C29H35N7O4 — CID 139418012

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2=NN3C=C(C#Cc4ccc(OCCCN5CCOCC5)cc4)C=NC3C2)no1
InChIInChI=1S/C29H35N7O4/c1-29(2,3)24-17-26(34-40-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)6-5-21-7-9-23(10-8-21)39-14-4-11-35-12-15-38-16-13-35/h7-10,17,19-20,27H,4,11-16,18H2,1-3H3,(H2,31,32,33,34,37)
InChIKeyIRXNQOAQXNSVLS-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.56
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea (PubChem CID 139418012) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea
PubChem CID139418012
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2=NN3C=C(C#Cc4ccc(OCCCN5CCOCC5)cc4)C=NC3C2)no1
InChIInChI=1S/C29H35N7O4/c1-29(2,3)24-17-26(34-40-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)6-5-21-7-9-23(10-8-21)39-14-4-11-35-12-15-38-16-13-35/h7-10,17,19-20,27H,4,11-16,18H2,1-3H3,(H2,31,32,33,34,37)
InChIKeyIRXNQOAQXNSVLS-UHFFFAOYSA-N
XLogP3.56
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea (CID 139418012) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea is CC(C)(C)c1cc(NC(=O)NC2=NN3C=C(C#Cc4ccc(OCCCN5CCOCC5)cc4)C=NC3C2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea?
The InChIKey is IRXNQOAQXNSVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-29(2,3)24-17-26(34-40-24)32-28(37)31-25-18-27-30-19-22(20-36(27)33-25)6-5-21-7-9-23(10-8-21)39-14-4-11-35-12-15-38-16-13-35/h7-10,17,19-20,27H,4,11-16,18H2,1-3H3,(H2,31,32,33,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea has a molecular weight of 545.64 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[6-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-yl]urea is sourced from PubChem (CID 139418012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).