1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

C22H28N6O3 — CID 95834632

IUPAC1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESCc1cc(-c2cnc(N)nc2)cc([C@@H]2CCN(C(=O)COCCN3CCCC3=O)C2)n1
InChIInChI=1S/C22H28N6O3/c1-15-9-17(18-11-24-22(23)25-12-18)10-19(26-15)16-4-6-28(13-16)21(30)14-31-8-7-27-5-2-3-20(27)29/h9-12,16H,2-8,13-14H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyPECPEVSGXNEEBN-MRXNPFEDSA-N
MW424.51 g/mol
LogP1.38
Rot. Bonds7

About 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one (PubChem CID 95834632) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
PubChem CID95834632
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
SMILESCc1cc(-c2cnc(N)nc2)cc([C@@H]2CCN(C(=O)COCCN3CCCC3=O)C2)n1
InChIInChI=1S/C22H28N6O3/c1-15-9-17(18-11-24-22(23)25-12-18)10-19(26-15)16-4-6-28(13-16)21(30)14-31-8-7-27-5-2-3-20(27)29/h9-12,16H,2-8,13-14H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyPECPEVSGXNEEBN-MRXNPFEDSA-N
XLogP1.38
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.38
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-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 92615927
1-[3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110264820
1-[2-[2-[(3R)-3-[6-methyl-4-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 95834932
1-[2-[2-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 46955386
1-[4-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 92618153
1-[(3R)-3-[4-(6-amino-3-pyridinyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 95834616
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
1-[(2R)-2-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]morpholin-4-yl]-4-(azepan-1-yl)butan-1-one
CID 125000862
2-[4-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 92617154
1-[2-[2-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 110239748
5-[2-methyl-6-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-4-pyridinyl]pyrimidin-2-amine
CID 95813876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 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) is 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CCN(C(=O)COCCN3CCCC3=O)C2)n1.
What is the InChIKey of 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
The InChIKey is PECPEVSGXNEEBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-15-9-17(18-11-24-22(23)25-12-18)10-19(26-15)16-4-6-28(13-16)21(30)14-31-8-7-27-5-2-3-20(27)29/h9-12,16H,2-8,13-14H2,1H3,(H2,23,24,25)/t16-/m1/s1.
What are the key properties of 1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one has a molecular weight of 424.51 g/mol, XLogP of 1.38, 7 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-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 95834632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).