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

C27H35N9O4S — CID 155513313

About 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155513313) has the molecular formula C27H35N9O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 155513313
• Molecular Formula: C27H35N9O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)cc2)no1
• InChI: InChI=1S/C27H35N9O4S/c1-27(2,3)21-15-22(33-40-21)32-26(37)31-19-7-5-18(6-8-19)20-16-35(25-23(20)24(28)29-17-30-25)12-9-34-10-13-36(14-11-34)41(4,38)39/h5-8,15-17H,9-14H2,1-4H3,(H2,28,29,30)(H2,31,32,33,37)
• InChIKey: BVXYAYJWZXEYLC-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 164.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155513313) is 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)ethyl]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(CCN4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)cc2)no1.

What is the InChIKey of 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is BVXYAYJWZXEYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O4S/c1-27(2,3)21-15-22(33-40-21)32-26(37)31-19-7-5-18(6-8-19)20-16-35(25-23(20)24(28)29-17-30-25)12-9-34-10-13-36(14-11-34)41(4,38)39/h5-8,15-17H,9-14H2,1-4H3,(H2,28,29,30)(H2,31,32,33,37).

What are the key properties of 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 581.70 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155513313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).