1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone

C18H23N5OS — CID 129476846

IUPAC1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H23N5OS/c1-22(12-17-20-9-7-16(19)21-17)14-8-10-23(11-14)18(24)13-25-15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyVUWRAAHMUZHVPB-CQSZACIVSA-N
MW357.48 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone

1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 129476846) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
PubChem CID129476846
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESCN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H23N5OS/c1-22(12-17-20-9-7-16(19)21-17)14-8-10-23(11-14)18(24)13-25-15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyVUWRAAHMUZHVPB-CQSZACIVSA-N
XLogP1.88
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-chlorophenoxy)ethanone
CID 128973326
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 128990914
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 129478370
1-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
(3R)-1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 129478354
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 129478486
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 129478573
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 129478272
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 129478130

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone (CID 129476846) is 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone is CN(Cc1nccc(N)n1)[C@@H]1CCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is VUWRAAHMUZHVPB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-22(12-17-20-9-7-16(19)21-17)14-8-10-23(11-14)18(24)13-25-15-5-3-2-4-6-15/h2-7,9,14H,8,10-13H2,1H3,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 357.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 129476846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).