1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C22H31N5O2 — CID 129478773

IUPAC1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C22H31N5O2/c1-15(2)18-6-5-16(3)11-19(18)29-14-22(28)27-10-8-17(12-27)26(4)13-21-24-9-7-20(23)25-21/h5-7,9,11,15,17H,8,10,12-14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyYILOWDZIIAHLPK-KRWDZBQOSA-N
MW397.52 g/mol
LogP2.60
Rot. Bonds7

About 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 129478773) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID129478773
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C22H31N5O2/c1-15(2)18-6-5-16(3)11-19(18)29-14-22(28)27-10-8-17(12-27)26(4)13-21-24-9-7-20(23)25-21/h5-7,9,11,15,17H,8,10,12-14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyYILOWDZIIAHLPK-KRWDZBQOSA-N
XLogP2.60
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 154803353
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 128973326
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 129473614
4-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 128972682
(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 129478354
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477948
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(6-propan-2-yl-3-pyridinyl)methanone
CID 154799862
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 124612722
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one
CID 128972702
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 129478773) is 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1.
What is the InChIKey of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is YILOWDZIIAHLPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(2)18-6-5-16(3)11-19(18)29-14-22(28)27-10-8-17(12-27)26(4)13-21-24-9-7-20(23)25-21/h5-7,9,11,15,17H,8,10,12-14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 397.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 129478773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).