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

C23H23N7O2 — CID 155527524

IUPAC1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H23N7O2/c1-5-10-30-12-16(19-20(24)25-13-26-21(19)30)14-6-8-15(9-7-14)27-22(31)28-18-11-17(32-29-18)23(2,3)4/h1,6-9,11-13H,10H2,2-4H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyKRYVCCWBRFHYEY-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.24
Rot. Bonds4

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

1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155527524) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-(4-amino-7-prop-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-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155527524
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H23N7O2/c1-5-10-30-12-16(19-20(24)25-13-26-21(19)30)14-6-8-15(9-7-14)27-22(31)28-18-11-17(32-29-18)23(2,3)4/h1,6-9,11-13H,10H2,2-4H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyKRYVCCWBRFHYEY-UHFFFAOYSA-N
XLogP4.24
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.24
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-prop-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-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155527524) is 1-[4-(4-amino-7-prop-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-prop-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-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is C#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is KRYVCCWBRFHYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-5-10-30-12-16(19-20(24)25-13-26-21(19)30)14-6-8-15(9-7-14)27-22(31)28-18-11-17(32-29-18)23(2,3)4/h1,6-9,11-13H,10H2,2-4H3,(H2,24,25,26)(H2,27,28,29,31).
What are the key properties of 1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 429.48 g/mol, XLogP of 4.24, 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-prop-2-ynylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155527524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).