1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

C23H30N6O3 — CID 95834932

IUPAC1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESCc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)n1
InChIInChI=1S/C23H30N6O3/c1-17-12-19(27-21-14-24-6-7-25-21)13-20(26-17)18-4-2-9-29(15-18)23(31)16-32-11-10-28-8-3-5-22(28)30/h6-7,12-14,18H,2-5,8-11,15-16H2,1H3,(H,25,26,27)/t18-/m1/s1
InChIKeyXXAWGHCYFUVJJT-GOSISDBHSA-N
MW438.53 g/mol
LogP2.27
Rot. Bonds8

About 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (PubChem CID 95834932) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
PubChem CID95834932
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESCc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)n1
InChIInChI=1S/C23H30N6O3/c1-17-12-19(27-21-14-24-6-7-25-21)13-20(26-17)18-4-2-9-29(15-18)23(31)16-32-11-10-28-8-3-5-22(28)30/h6-7,12-14,18H,2-5,8-11,15-16H2,1H3,(H,25,26,27)/t18-/m1/s1
InChIKeyXXAWGHCYFUVJJT-GOSISDBHSA-N
XLogP2.27
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95834632
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110264924
1-[4-[(3S)-3-[4-(4-fluoroanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 95812324
2-methoxy-1-[(3S)-3-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95820268
1-(4-methylpiperidin-1-yl)-2-[4-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110093108
1-[2-[2-[(3R)-3-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 92615927
1-[2-[2-[(3R)-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95830292
1-[2-[2-[(3S)-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95830293
(5-methoxy-1H-indol-3-yl)-[3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 110265018
2-(dimethylamino)-1-[(3S)-3-[4-methyl-6-(pyrazin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95820312
3-chloro-1-[3-[6-methyl-4-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 175661425
1-[3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (CID 95834932) is 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)n1.
What is the InChIKey of 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The InChIKey is XXAWGHCYFUVJJT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-17-12-19(27-21-14-24-6-7-25-21)13-20(26-17)18-4-2-9-29(15-18)23(31)16-32-11-10-28-8-3-5-22(28)30/h6-7,12-14,18H,2-5,8-11,15-16H2,1H3,(H,25,26,27)/t18-/m1/s1.
What are the key properties of 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one has a molecular weight of 438.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 95834932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).