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

C22H22N8O2 — CID 155514511

IUPAC1-[4-[4-amino-7-(cyanomethyl)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(CC#N)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C22H22N8O2/c1-22(2,3)16-10-17(29-32-16)28-21(31)27-14-6-4-13(5-7-14)15-11-30(9-8-23)20-18(15)19(24)25-12-26-20/h4-7,10-12H,9H2,1-3H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyAMIXSBFSWJBUFS-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.13
Rot. Bonds4

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

1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155514511) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(cyanomethyl)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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155514511
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-[4-[4-amino-7-(cyanomethyl)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(CC#N)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C22H22N8O2/c1-22(2,3)16-10-17(29-32-16)28-21(31)27-14-6-4-13(5-7-14)15-11-30(9-8-23)20-18(15)19(24)25-12-26-20/h4-7,10-12H,9H2,1-3H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyAMIXSBFSWJBUFS-UHFFFAOYSA-N
XLogP4.13
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(cyanomethyl)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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155514511) is 1-[4-[4-amino-7-(cyanomethyl)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-(cyanomethyl)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-(cyanomethyl)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(CC#N)c4ncnc(N)c34)cc2)no1.
What is the InChIKey of 1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is AMIXSBFSWJBUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-22(2,3)16-10-17(29-32-16)28-21(31)27-14-6-4-13(5-7-14)15-11-30(9-8-23)20-18(15)19(24)25-12-26-20/h4-7,10-12H,9H2,1-3H3,(H2,24,25,26)(H2,27,28,29,31).
What are the key properties of 1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 430.47 g/mol, XLogP of 4.13, 4 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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).