4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C20H33N5O2 — CID 58306164

IUPAC4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCNCC1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-3-6-14(2)27-20-23-18(21)16-13-17(26)25(19(16)24-20)12-5-4-7-15-8-10-22-11-9-15/h14-15,22H,3-13H2,1-2H3,(H2,21,23,24)/t14-/m0/s1
InChIKeyWNRGVEKBMFHBRF-AWEZNQCLSA-N
MW375.52 g/mol
LogP2.69
Rot. Bonds9

About 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58306164) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58306164
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCNCC1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-3-6-14(2)27-20-23-18(21)16-13-17(26)25(19(16)24-20)12-5-4-7-15-8-10-22-11-9-15/h14-15,22H,3-13H2,1-2H3,(H2,21,23,24)/t14-/m0/s1
InChIKeyWNRGVEKBMFHBRF-AWEZNQCLSA-N
XLogP2.69
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58306164) is 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCC1CCNCC1)C(=O)C2.
What is the InChIKey of 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WNRGVEKBMFHBRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-3-6-14(2)27-20-23-18(21)16-13-17(26)25(19(16)24-20)12-5-4-7-15-8-10-22-11-9-15/h14-15,22H,3-13H2,1-2H3,(H2,21,23,24)/t14-/m0/s1.
What are the key properties of 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 375.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58306164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).