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

C24H25N7O2 — CID 155549861

IUPAC1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H25N7O2/c1-5-6-11-31-13-17(20-21(25)26-14-27-22(20)31)15-7-9-16(10-8-15)28-23(32)29-19-12-18(33-30-19)24(2,3)4/h7-10,12-14H,11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyWHHQAURUTMYURR-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.63
Rot. Bonds4

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

1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155549861) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155549861
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H25N7O2/c1-5-6-11-31-13-17(20-21(25)26-14-27-22(20)31)15-7-9-16(10-8-15)28-23(32)29-19-12-18(33-30-19)24(2,3)4/h7-10,12-14H,11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyWHHQAURUTMYURR-UHFFFAOYSA-N
XLogP4.63
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
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-[4-(4-amino-7-but-2-ynylpyrrolo[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-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155549861) is 1-[4-(4-amino-7-but-2-ynylpyrrolo[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-7-but-2-ynylpyrrolo[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-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is WHHQAURUTMYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-5-6-11-31-13-17(20-21(25)26-14-27-22(20)31)15-7-9-16(10-8-15)28-23(32)29-19-12-18(33-30-19)24(2,3)4/h7-10,12-14H,11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 443.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-but-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).