3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide

C16H25N5O2 — CID 70646056

IUPAC3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCC(C)(C)c1cc2cn(CCCNC(=O)CCN)c(=O)nc2[nH]1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)12-9-11-10-21(15(23)20-14(11)19-12)8-4-7-18-13(22)5-6-17/h9-10H,4-8,17H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyOLBNLQFAFCHBGY-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.88
Rot. Bonds6

About 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide

3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (PubChem CID 70646056) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
PubChem CID70646056
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCC(C)(C)c1cc2cn(CCCNC(=O)CCN)c(=O)nc2[nH]1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)12-9-11-10-21(15(23)20-14(11)19-12)8-4-7-18-13(22)5-6-17/h9-10H,4-8,17H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyOLBNLQFAFCHBGY-UHFFFAOYSA-N
XLogP0.88
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The IUPAC name of 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (CID 70646056) is 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The canonical SMILES for 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is CC(C)(C)c1cc2cn(CCCNC(=O)CCN)c(=O)nc2[nH]1.
What is the InChIKey of 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The InChIKey is OLBNLQFAFCHBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)12-9-11-10-21(15(23)20-14(11)19-12)8-4-7-18-13(22)5-6-17/h9-10H,4-8,17H2,1-3H3,(H,18,22)(H,19,20,23).
What are the key properties of 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide has a molecular weight of 319.41 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is sourced from PubChem (CID 70646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).