N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide

C20H31N5O2 — CID 162658876

IUPACN-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCCCC3)c2c(=O)[nH]1
InChIInChI=1S/C20H31N5O2/c1-2-3-4-5-7-10-16(26)22-20-23-18-17(19(27)24-20)15(13-21-18)14-25-11-8-6-9-12-25/h13H,2-12,14H2,1H3,(H3,21,22,23,24,26,27)
InChIKeyYIYYOIORWXSIPA-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.54
Rot. Bonds9

About N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide

N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide (PubChem CID 162658876) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide.

Molecular Properties

Compound NameN-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
PubChem CID162658876
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCCCC3)c2c(=O)[nH]1
InChIInChI=1S/C20H31N5O2/c1-2-3-4-5-7-10-16(26)22-20-23-18-17(19(27)24-20)15(13-21-18)14-25-11-8-6-9-12-25/h13H,2-12,14H2,1H3,(H3,21,22,23,24,26,27)
InChIKeyYIYYOIORWXSIPA-UHFFFAOYSA-N
XLogP3.54
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The IUPAC name of N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide (CID 162658876) is N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide.
What is the SMILES notation for N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The canonical SMILES for N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide is CCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCCCC3)c2c(=O)[nH]1.
What is the InChIKey of N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The InChIKey is YIYYOIORWXSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-2-3-4-5-7-10-16(26)22-20-23-18-17(19(27)24-20)15(13-21-18)14-25-11-8-6-9-12-25/h13H,2-12,14H2,1H3,(H3,21,22,23,24,26,27).
What are the key properties of N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide has a molecular weight of 373.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide is sourced from PubChem (CID 162658876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).