2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid

C20H26N4O5 — CID 123329892

IUPAC2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@H]3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C20H26N4O5/c25-17(26)14-8-21-18(22-9-14)23-15-1-2-24(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H,25,26)(H,21,22,23)/t11?,12-,13?,15?,16?,20?/m0/s1
InChIKeyILJATGZNBZXAER-PMRATMSQSA-N
MW402.45 g/mol
LogP1.74
Rot. Bonds4

About 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid

2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 123329892) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID123329892
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@H]3CC(O)(C5)C4)C2)nc1
InChIInChI=1S/C20H26N4O5/c25-17(26)14-8-21-18(22-9-14)23-15-1-2-24(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H,25,26)(H,21,22,23)/t11?,12-,13?,15?,16?,20?/m0/s1
InChIKeyILJATGZNBZXAER-PMRATMSQSA-N
XLogP1.74
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid (CID 123329892) is 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NC2CCN(C(=O)OC3C4CC5C[C@H]3CC(O)(C5)C4)C2)nc1.
What is the InChIKey of 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is ILJATGZNBZXAER-PMRATMSQSA-N. The full InChI is InChI=1S/C20H26N4O5/c25-17(26)14-8-21-18(22-9-14)23-15-1-2-24(10-15)19(27)29-16-12-3-11-4-13(16)7-20(28,5-11)6-12/h8-9,11-13,15-16,28H,1-7,10H2,(H,25,26)(H,21,22,23)/t11?,12-,13?,15?,16?,20?/m0/s1.
What are the key properties of 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid?
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).