N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H28N6O3 — CID 91825238

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCc5nocc5C4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-16(26-17(2)31)18-3-5-20(6-4-18)33-21-8-11-29(14-21)23-7-10-25-24(27-23)30-12-9-22-19(13-30)15-32-28-22/h3-7,10,15-16,21H,8-9,11-14H2,1-2H3,(H,26,31)/t16-,21+/m0/s1
InChIKeyKUYOLOGTRZFDDG-HRAATJIYSA-N
MW448.53 g/mol
LogP2.88
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825238) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825238
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCc5nocc5C4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-16(26-17(2)31)18-3-5-20(6-4-18)33-21-8-11-29(14-21)23-7-10-25-24(27-23)30-12-9-22-19(13-30)15-32-28-22/h3-7,10,15-16,21H,8-9,11-14H2,1-2H3,(H,26,31)/t16-,21+/m0/s1
InChIKeyKUYOLOGTRZFDDG-HRAATJIYSA-N
XLogP2.88
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825238) is N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCc5nocc5C4)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is KUYOLOGTRZFDDG-HRAATJIYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16(26-17(2)31)18-3-5-20(6-4-18)33-21-8-11-29(14-21)23-7-10-25-24(27-23)30-12-9-22-19(13-30)15-32-28-22/h3-7,10,15-16,21H,8-9,11-14H2,1-2H3,(H,26,31)/t16-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).