[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C18H21F2N5O2 — CID 129476910

IUPAC[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C18H21F2N5O2/c1-24(11-16-22-7-5-15(21)23-16)13-6-8-25(10-13)17(26)12-3-2-4-14(9-12)27-18(19)20/h2-5,7,9,13,18H,6,8,10-11H2,1H3,(H2,21,22,23)/t13-/m0/s1
InChIKeyWWXDTHSVJTZYOR-ZDUSSCGKSA-N
MW377.40 g/mol
LogP2.01
Rot. Bonds6

About [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 129476910) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID129476910
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C18H21F2N5O2/c1-24(11-16-22-7-5-15(21)23-16)13-6-8-25(10-13)17(26)12-3-2-4-14(9-12)27-18(19)20/h2-5,7,9,13,18H,6,8,10-11H2,1H3,(H2,21,22,23)/t13-/m0/s1
InChIKeyWWXDTHSVJTZYOR-ZDUSSCGKSA-N
XLogP2.01
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone with MolForge

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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]-quinolin-6-ylmethanone
CID 129478573
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-3,5-dimethylphenyl)methanone
CID 128970954
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(6-propan-2-yl-3-pyridinyl)methanone
CID 154799862
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-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 154758154
[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 129473614
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 128971681
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 129476910) is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is CN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)c2cccc(OC(F)F)c2)C1.
What is the InChIKey of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is WWXDTHSVJTZYOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-24(11-16-22-7-5-15(21)23-16)13-6-8-25(10-13)17(26)12-3-2-4-14(9-12)27-18(19)20/h2-5,7,9,13,18H,6,8,10-11H2,1H3,(H2,21,22,23)/t13-/m0/s1.
What are the key properties of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 377.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 129476910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).