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

C24H29N7O3 — CID 155551544

IUPAC1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCO)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C24H29N7O3/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-31(10-4-5-11-32)22-20(17)21(25)26-14-27-22/h6-9,12-14,32H,4-5,10-11H2,1-3H3,(H2,25,26,27)(H2,28,29,30,33)
InChIKeyDMKPWECQJLZZJB-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.38
Rot. Bonds7

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

1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155551544) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(4-hydroxybutyl)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-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155551544
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCO)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C24H29N7O3/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-31(10-4-5-11-32)22-20(17)21(25)26-14-27-22/h6-9,12-14,32H,4-5,10-11H2,1-3H3,(H2,25,26,27)(H2,28,29,30,33)
InChIKeyDMKPWECQJLZZJB-UHFFFAOYSA-N
XLogP4.38
TPSA144.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(4-hydroxybutyl)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-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155551544) is 1-[4-[4-amino-7-(4-hydroxybutyl)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-(4-hydroxybutyl)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-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCO)c4ncnc(N)c34)cc2)no1.
What is the InChIKey of 1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is DMKPWECQJLZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-31(10-4-5-11-32)22-20(17)21(25)26-14-27-22/h6-9,12-14,32H,4-5,10-11H2,1-3H3,(H2,25,26,27)(H2,28,29,30,33).
What are the key properties of 1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 463.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155551544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).