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

C23H24FN7O2 — CID 155524208

IUPAC1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESC=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H24FN7O2/c1-5-8-31-11-14(19-20(25)26-12-27-21(19)31)13-6-7-16(15(24)9-13)28-22(32)29-18-10-17(33-30-18)23(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyDCJKLGHLCQKLRL-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.94
Rot. Bonds5

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

1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155524208) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155524208
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESC=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H24FN7O2/c1-5-8-31-11-14(19-20(25)26-12-27-21(19)31)13-6-7-16(15(24)9-13)28-22(32)29-18-10-17(33-30-18)23(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyDCJKLGHLCQKLRL-UHFFFAOYSA-N
XLogP4.94
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155524208) is 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is DCJKLGHLCQKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-5-8-31-11-14(19-20(25)26-12-27-21(19)31)13-6-7-16(15(24)9-13)28-22(32)29-18-10-17(33-30-18)23(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 449.49 g/mol, XLogP of 4.94, 5 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-enylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155524208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).