1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea

C26H31FN8O3 — CID 24811482

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea
SMILESCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)C2
InChIInChI=1S/C26H31FN8O3/c1-26(2,3)20-12-21(38-33-20)31-24(36)30-19-11-17(9-10-18(19)27)34-14-15-13-29-23(28-4)32-22(15)35(25(34)37)16-7-5-6-8-16/h9-13,16H,5-8,14H2,1-4H3,(H,28,29,32)(H2,30,31,36)
InChIKeyVGTHJXPMDQEBQD-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.48
Rot. Bonds5

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea (PubChem CID 24811482) has the molecular formula C26H31FN8O3 and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea
PubChem CID24811482
Molecular FormulaC26H31FN8O3
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea
SMILESCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)C2
InChIInChI=1S/C26H31FN8O3/c1-26(2,3)20-12-21(38-33-20)31-24(36)30-19-11-17(9-10-18(19)27)34-14-15-13-29-23(28-4)32-22(15)35(25(34)37)16-7-5-6-8-16/h9-13,16H,5-8,14H2,1-4H3,(H,28,29,32)(H2,30,31,36)
InChIKeyVGTHJXPMDQEBQD-UHFFFAOYSA-N
XLogP5.48
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea (CID 24811482) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea is CNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)C2.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea?
The InChIKey is VGTHJXPMDQEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O3/c1-26(2,3)20-12-21(38-33-20)31-24(36)30-19-11-17(9-10-18(19)27)34-14-15-13-29-23(28-4)32-22(15)35(25(34)37)16-7-5-6-8-16/h9-13,16H,5-8,14H2,1-4H3,(H,28,29,32)(H2,30,31,36).
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea has a molecular weight of 522.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 24811482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).