2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

C22H31N5O3 — CID 51584557

IUPAC2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cnc(N3CCOCC3)nc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)on1
InChIInChI=1S/C22H31N5O3/c1-15-12-18(30-25-15)17-13-23-21(26-8-10-29-11-9-26)24-19(17)16-6-5-7-27(14-16)20(28)22(2,3)4/h12-13,16H,5-11,14H2,1-4H3/t16-/m0/s1
InChIKeyVKKNQJIBFKZUHK-INIZCTEOSA-N
MW413.52 g/mol
LogP3.03
Rot. Bonds3

About 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 51584557) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID51584557
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cnc(N3CCOCC3)nc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)on1
InChIInChI=1S/C22H31N5O3/c1-15-12-18(30-25-15)17-13-23-21(26-8-10-29-11-9-26)24-19(17)16-6-5-7-27(14-16)20(28)22(2,3)4/h12-13,16H,5-11,14H2,1-4H3/t16-/m0/s1
InChIKeyVKKNQJIBFKZUHK-INIZCTEOSA-N
XLogP3.03
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidine-1-carboxylate
CID 110219988
cyclohexyl-[3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 110219773
furan-2-yl-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 51584583
furan-2-yl-[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 51584582
[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 92554492
cyclopropyl-[3-[5-(3-methyl-1,2-oxazol-5-yl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110219984
4-[5-(3-methyl-1,2-oxazol-5-yl)-4-(1-pyrimidin-2-ylpiperidin-3-yl)pyrimidin-2-yl]morpholine
CID 110219861
[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952682
4-[5-(3-methyl-1,2-oxazol-5-yl)-4-(1-propylpiperidin-4-yl)pyrimidin-2-yl]morpholine
CID 45488393
[4-[5-(3-methyl-1,2-oxazol-5-yl)-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92554578
5-[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-2-piperidin-1-ylpyrimidin-5-yl]-3-methyl-1,2-oxazole
CID 95803023
2,2-dimethyl-1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110218458

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 51584557) is 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is Cc1cc(-c2cnc(N3CCOCC3)nc2[C@H]2CCCN(C(=O)C(C)(C)C)C2)on1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is VKKNQJIBFKZUHK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15-12-18(30-25-15)17-13-23-21(26-8-10-29-11-9-26)24-19(17)16-6-5-7-27(14-16)20(28)22(2,3)4/h12-13,16H,5-11,14H2,1-4H3/t16-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51584557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).