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1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C20H21N7O2 — CID 155541132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C20H21N7O2/c1-20(2,3)14-8-15(27-29-14)26-19(28)25-12-6-4-11(5-7-12)13-9-22-18-16(13)17(21)23-10-24-18/h4-10H,1-3H3,(H3,21,22,23,24)(H2,25,26,27,28)
InChIKeySKMPZJCYMMCESN-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.14
Rot. Bonds3

About 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155541132) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155541132
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C20H21N7O2/c1-20(2,3)14-8-15(27-29-14)26-19(28)25-12-6-4-11(5-7-12)13-9-22-18-16(13)17(21)23-10-24-18/h4-10H,1-3H3,(H3,21,22,23,24)(H2,25,26,27,28)
InChIKeySKMPZJCYMMCESN-UHFFFAOYSA-N
XLogP4.14
TPSA134.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155541132) is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)no1.
What is the InChIKey of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is SKMPZJCYMMCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-20(2,3)14-8-15(27-29-14)26-19(28)25-12-6-4-11(5-7-12)13-9-22-18-16(13)17(21)23-10-24-18/h4-10H,1-3H3,(H3,21,22,23,24)(H2,25,26,27,28).
What are the key properties of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 391.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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