2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone

C22H30BrN5O — CID 123214756

IUPAC2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone
SMILESC=CC1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1ncc(Br)cn1)(C3)C2
InChIInChI=1S/C22H30BrN5O/c1-2-18-4-3-5-28(18)19(29)13-26-21-7-15-6-16(8-21)10-22(9-15,14-21)27-20-24-11-17(23)12-25-20/h2,11-12,15-16,18,26H,1,3-10,13-14H2,(H,24,25,27)
InChIKeyKWTVBRVNBPAEIX-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.51
Rot. Bonds6

About 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone

2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone (PubChem CID 123214756) has the molecular formula C22H30BrN5O and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone
PubChem CID123214756
Molecular FormulaC22H30BrN5O
Molecular Weight460.42 g/mol
Exact Mass459.16
IUPAC Name2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone
SMILESC=CC1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1ncc(Br)cn1)(C3)C2
InChIInChI=1S/C22H30BrN5O/c1-2-18-4-3-5-28(18)19(29)13-26-21-7-15-6-16(8-21)10-22(9-15,14-21)27-20-24-11-17(23)12-25-20/h2,11-12,15-16,18,26H,1,3-10,13-14H2,(H,24,25,27)
InChIKeyKWTVBRVNBPAEIX-UHFFFAOYSA-N
XLogP3.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone (CID 123214756) is 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone is C=CC1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1ncc(Br)cn1)(C3)C2.
What is the InChIKey of 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone?
The InChIKey is KWTVBRVNBPAEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O/c1-2-18-4-3-5-28(18)19(29)13-26-21-7-15-6-16(8-21)10-22(9-15,14-21)27-20-24-11-17(23)12-25-20/h2,11-12,15-16,18,26H,1,3-10,13-14H2,(H,24,25,27).
What are the key properties of 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone?
2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone has a molecular weight of 460.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]-1-(2-ethenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 123214756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).