2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C17H21N5O2 — CID 124962657

IUPAC2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CC[C@H](c2ccnc(Nc3ncccc3C)n2)C1
InChIInChI=1S/C17H21N5O2/c1-12-4-3-7-18-16(12)21-17-19-8-5-14(20-17)13-6-9-22(10-13)15(23)11-24-2/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,18,19,20,21)/t13-/m0/s1
InChIKeyHKKYCGNFGUHZOU-ZDUSSCGKSA-N
MW327.39 g/mol
LogP1.89
Rot. Bonds5

About 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124962657) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID124962657
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCOCC(=O)N1CC[C@H](c2ccnc(Nc3ncccc3C)n2)C1
InChIInChI=1S/C17H21N5O2/c1-12-4-3-7-18-16(12)21-17-19-8-5-14(20-17)13-6-9-22(10-13)15(23)11-24-2/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,18,19,20,21)/t13-/m0/s1
InChIKeyHKKYCGNFGUHZOU-ZDUSSCGKSA-N
XLogP1.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124999663
2-methoxy-1-[(3R)-3-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124969001
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
N-(3-methyl-2-pyridinyl)-4-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 95837598
2-cyclopentyl-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252138
2-cyclopentyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 125001841
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252112
3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125017259
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
4-(azetidin-3-yl)-N-(3-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110089633
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 110254248

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 124962657) is 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is COCC(=O)N1CC[C@H](c2ccnc(Nc3ncccc3C)n2)C1.
What is the InChIKey of 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HKKYCGNFGUHZOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-4-3-7-18-16(12)21-17-19-8-5-14(20-17)13-6-9-22(10-13)15(23)11-24-2/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,18,19,20,21)/t13-/m0/s1.
What are the key properties of 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 327.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124962657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).