(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

C21H29N5O2 — CID 129478354

IUPAC(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOc1cccc([C@H](C)CC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C21H29N5O2/c1-15(16-5-4-6-18(12-16)28-3)11-21(27)26-10-8-17(13-26)25(2)14-20-23-9-7-19(22)24-20/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3,(H2,22,23,24)/t15-,17+/m1/s1
InChIKeyOCCBDMZYSXVUMF-WBVHZDCISA-N
MW383.50 g/mol
LogP2.29
Rot. Bonds7

About (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (PubChem CID 129478354) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
PubChem CID129478354
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOc1cccc([C@H](C)CC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C21H29N5O2/c1-15(16-5-4-6-18(12-16)28-3)11-21(27)26-10-8-17(13-26)25(2)14-20-23-9-7-19(22)24-20/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3,(H2,22,23,24)/t15-,17+/m1/s1
InChIKeyOCCBDMZYSXVUMF-WBVHZDCISA-N
XLogP2.29
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 129336431
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 129476910
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 129476380
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 128990914
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one
CID 128972702
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 128973326
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477948
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477947
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The IUPAC name of (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (CID 129478354) is (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The canonical SMILES for (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is COc1cccc([C@H](C)CC(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1.
What is the InChIKey of (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The InChIKey is OCCBDMZYSXVUMF-WBVHZDCISA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(16-5-4-6-18(12-16)28-3)11-21(27)26-10-8-17(13-26)25(2)14-20-23-9-7-19(22)24-20/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3,(H2,22,23,24)/t15-,17+/m1/s1.
What are the key properties of (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one has a molecular weight of 383.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 129478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).