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

C24H30N8O2 — CID 155537661

IUPAC1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCN(C)CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H30N8O2/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-32(11-10-31(4)5)22-20(17)21(25)26-14-27-22/h6-9,12-14H,10-11H2,1-5H3,(H2,25,26,27)(H2,28,29,30,33)
InChIKeyIDDJLCFKYUIUIY-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.17
Rot. Bonds6

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

1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155537661) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155537661
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCN(C)CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H30N8O2/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-32(11-10-31(4)5)22-20(17)21(25)26-14-27-22/h6-9,12-14H,10-11H2,1-5H3,(H2,25,26,27)(H2,28,29,30,33)
InChIKeyIDDJLCFKYUIUIY-UHFFFAOYSA-N
XLogP4.17
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155537661) is 1-[4-[4-amino-7-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CN(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-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is IDDJLCFKYUIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-24(2,3)18-12-19(30-34-18)29-23(33)28-16-8-6-15(7-9-16)17-13-32(11-10-31(4)5)22-20(17)21(25)26-14-27-22/h6-9,12-14H,10-11H2,1-5H3,(H2,25,26,27)(H2,28,29,30,33).
What are the key properties of 1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 462.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155537661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).