1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

C25H29N7O2 — CID 69160107

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C#Cc3cnc(NCC4CCCN4)nc3)c2)no1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)21-13-22(32-34-21)31-24(33)30-19-7-4-6-17(12-19)9-10-18-14-27-23(28-15-18)29-16-20-8-5-11-26-20/h4,6-7,12-15,20,26H,5,8,11,16H2,1-3H3,(H,27,28,29)(H2,30,31,32,33)
InChIKeyDOLPBJVZGHDHCY-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.97
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 69160107) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
PubChem CID69160107
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C#Cc3cnc(NCC4CCCN4)nc3)c2)no1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)21-13-22(32-34-21)31-24(33)30-19-7-4-6-17(12-19)9-10-18-14-27-23(28-15-18)29-16-20-8-5-11-26-20/h4,6-7,12-15,20,26H,5,8,11,16H2,1-3H3,(H,27,28,29)(H2,30,31,32,33)
InChIKeyDOLPBJVZGHDHCY-UHFFFAOYSA-N
XLogP3.97
TPSA117.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 69160107) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(C#Cc3cnc(NCC4CCCN4)nc3)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The InChIKey is DOLPBJVZGHDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(2,3)21-13-22(32-34-21)31-24(33)30-19-7-4-6-17(12-19)9-10-18-14-27-23(28-15-18)29-16-20-8-5-11-26-20/h4,6-7,12-15,20,26H,5,8,11,16H2,1-3H3,(H,27,28,29)(H2,30,31,32,33).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 459.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 69160107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).