2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide

C26H37N5O3 — CID 71533978

IUPAC2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide
SMILESCC(=O)N1CC[C@@H](Nc2ncc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C1
InChIInChI=1S/C26H37N5O3/c1-15(32)31-7-6-20(14-31)28-25-27-13-21(23(30-25)17-4-2-3-5-17)24(33)29-22-18-8-16-9-19(22)12-26(34,10-16)11-18/h13,16-20,22,34H,2-12,14H2,1H3,(H,29,33)(H,27,28,30)/t16?,18-,19+,20-,22?,26?/m1/s1
InChIKeyHMDLNYGUBJHNCX-UZXYHRTQSA-N
MW467.61 g/mol
LogP2.84
Rot. Bonds5

About 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide

2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide (PubChem CID 71533978) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide
PubChem CID71533978
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide
SMILESCC(=O)N1CC[C@@H](Nc2ncc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C1
InChIInChI=1S/C26H37N5O3/c1-15(32)31-7-6-20(14-31)28-25-27-13-21(23(30-25)17-4-2-3-5-17)24(33)29-22-18-8-16-9-19(22)12-26(34,10-16)11-18/h13,16-20,22,34H,2-12,14H2,1H3,(H,29,33)(H,27,28,30)/t16?,18-,19+,20-,22?,26?/m1/s1
InChIKeyHMDLNYGUBJHNCX-UZXYHRTQSA-N
XLogP2.84
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide (CID 71533978) is 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide is CC(=O)N1CC[C@@H](Nc2ncc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c(C3CCCC3)n2)C1.
What is the InChIKey of 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide?
The InChIKey is HMDLNYGUBJHNCX-UZXYHRTQSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-15(32)31-7-6-20(14-31)28-25-27-13-21(23(30-25)17-4-2-3-5-17)24(33)29-22-18-8-16-9-19(22)12-26(34,10-16)11-18/h13,16-20,22,34H,2-12,14H2,1H3,(H,29,33)(H,27,28,30)/t16?,18-,19+,20-,22?,26?/m1/s1.
What are the key properties of 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide?
2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-4-cyclopentyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).