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

C18H23N5O2 — CID 129336431

IUPAC[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C18H23N5O2/c1-22(12-17-20-8-6-16(19)21-17)14-7-9-23(11-14)18(24)13-4-3-5-15(10-13)25-2/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyKEWORNQYXWZZAT-AWEZNQCLSA-N
MW341.42 g/mol
LogP1.41
Rot. Bonds5

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

[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 129336431) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID129336431
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1
InChIInChI=1S/C18H23N5O2/c1-22(12-17-20-8-6-16(19)21-17)14-7-9-23(11-14)18(24)13-4-3-5-15(10-13)25-2/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyKEWORNQYXWZZAT-AWEZNQCLSA-N
XLogP1.41
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.41
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-(difluoromethoxy)phenyl]methanone
CID 129476910
[(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]-(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)-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-[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]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 129478130
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 129476846
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 128973335
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 129474779

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 129336431) is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC[C@H](N(C)Cc3nccc(N)n3)C2)c1.
What is the InChIKey of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is KEWORNQYXWZZAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22(12-17-20-8-6-16(19)21-17)14-7-9-23(11-14)18(24)13-4-3-5-15(10-13)25-2/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,20,21)/t14-/m0/s1.
What are the key properties of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 341.42 g/mol, XLogP of 1.41, 5 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-methoxyphenyl)methanone is sourced from PubChem (CID 129336431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).