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

C25H29N7O2 — CID 155533356

IUPAC1-[4-[4-amino-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H29N7O2/c1-15(2)10-11-32-13-18(21-22(26)27-14-28-23(21)32)16-6-8-17(9-7-16)29-24(33)30-20-12-19(34-31-20)25(3,4)5/h6-10,12-14H,11H2,1-5H3,(H2,26,27,28)(H2,29,30,31,33)
InChIKeyCJNHHRZACKSUFH-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.58
Rot. Bonds5

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

1-[4-[4-amino-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155533356) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-methylbut-2-enyl)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-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155533356
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-[4-[4-amino-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H29N7O2/c1-15(2)10-11-32-13-18(21-22(26)27-14-28-23(21)32)16-6-8-17(9-7-16)29-24(33)30-20-12-19(34-31-20)25(3,4)5/h6-10,12-14H,11H2,1-5H3,(H2,26,27,28)(H2,29,30,31,33)
InChIKeyCJNHHRZACKSUFH-UHFFFAOYSA-N
XLogP5.58
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.58
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-(3-methylbut-2-enyl)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-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155533356) is 1-[4-[4-amino-7-(3-methylbut-2-enyl)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-7-(3-methylbut-2-enyl)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-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(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-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is CJNHHRZACKSUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15(2)10-11-32-13-18(21-22(26)27-14-28-23(21)32)16-6-8-17(9-7-16)29-24(33)30-20-12-19(34-31-20)25(3,4)5/h6-10,12-14H,11H2,1-5H3,(H2,26,27,28)(H2,29,30,31,33).
What are the key properties of 1-[4-[4-amino-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 459.55 g/mol, XLogP of 5.58, 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-(3-methylbut-2-enyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155533356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).