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

C21H23N7O2 — CID 155554686

IUPAC1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H23N7O2/c1-21(2,3)15-9-16(27-30-15)26-20(29)25-13-7-5-12(6-8-13)14-10-28(4)19-17(14)18(22)23-11-24-19/h5-11H,1-4H3,(H2,22,23,24)(H2,25,26,27,29)
InChIKeyPXGOLUKYCGNHKK-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.15
Rot. Bonds3

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

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155554686) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155554686
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H23N7O2/c1-21(2,3)15-9-16(27-30-15)26-20(29)25-13-7-5-12(6-8-13)14-10-28(4)19-17(14)18(22)23-11-24-19/h5-11H,1-4H3,(H2,22,23,24)(H2,25,26,27,29)
InChIKeyPXGOLUKYCGNHKK-UHFFFAOYSA-N
XLogP4.15
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[4-[4-Amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204259
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CID 132204394
1-[4-[4-Amino-3-[4-(1-ethylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
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Flt3-IN-4
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1-[4-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155511408
1-[4-[4-Amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155511411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155554686) is 1-[4-(4-amino-7-methylpyrrolo[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-methylpyrrolo[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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is Cn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is PXGOLUKYCGNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-21(2,3)15-9-16(27-30-15)26-20(29)25-13-7-5-12(6-8-13)14-10-28(4)19-17(14)18(22)23-11-24-19/h5-11H,1-4H3,(H2,22,23,24)(H2,25,26,27,29).
What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 405.46 g/mol, XLogP of 4.15, 3 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-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155554686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).