(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H27BrN6O — CID 87450478

IUPAC(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(Br)n1)(C3)C2
InChIInChI=1S/C21H27BrN6O/c22-17-3-4-24-19(26-17)27-21-9-14-6-15(10-21)8-20(7-14,13-21)25-12-18(29)28-5-1-2-16(28)11-23/h3-4,14-16,25H,1-2,5-10,12-13H2,(H,24,26,27)/t14?,15?,16-,20?,21?/m0/s1
InChIKeyBAEZCWRTOIEMEU-AWECNRRVSA-N
MW459.39 g/mol
LogP2.85
Rot. Bonds5

About (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 87450478) has the molecular formula C21H27BrN6O and a molecular weight of 459.39 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID87450478
Molecular FormulaC21H27BrN6O
Molecular Weight459.39 g/mol
Exact Mass458.14
IUPAC Name(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(Br)n1)(C3)C2
InChIInChI=1S/C21H27BrN6O/c22-17-3-4-24-19(26-17)27-21-9-14-6-15(10-21)8-20(7-14,13-21)25-12-18(29)28-5-1-2-16(28)11-23/h3-4,14-16,25H,1-2,5-10,12-13H2,(H,24,26,27)/t14?,15?,16-,20?,21?/m0/s1
InChIKeyBAEZCWRTOIEMEU-AWECNRRVSA-N
XLogP2.85
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 87450478) is (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(Nc1nccc(Br)n1)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is BAEZCWRTOIEMEU-AWECNRRVSA-N. The full InChI is InChI=1S/C21H27BrN6O/c22-17-3-4-24-19(26-17)27-21-9-14-6-15(10-21)8-20(7-14,13-21)25-12-18(29)28-5-1-2-16(28)11-23/h3-4,14-16,25H,1-2,5-10,12-13H2,(H,24,26,27)/t14?,15?,16-,20?,21?/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 459.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87450478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).