1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C18H24FN5 — CID 129400680

IUPAC1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCCc1ncnc(N2CC[C@@H](CN(C)Cc3cccnc3)C2)c1F
InChIInChI=1S/C18H24FN5/c1-3-16-17(19)18(22-13-21-16)24-8-6-15(12-24)11-23(2)10-14-5-4-7-20-9-14/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyBISPCBBWGOEEIQ-HNNXBMFYSA-N
MW329.42 g/mol
LogP2.53
Rot. Bonds6

About 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 129400680) has the molecular formula C18H24FN5 and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID129400680
Molecular FormulaC18H24FN5
Molecular Weight329.42 g/mol
Exact Mass329.20
IUPAC Name1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCCc1ncnc(N2CC[C@@H](CN(C)Cc3cccnc3)C2)c1F
InChIInChI=1S/C18H24FN5/c1-3-16-17(19)18(22-13-21-16)24-8-6-15(12-24)11-23(2)10-14-5-4-7-20-9-14/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyBISPCBBWGOEEIQ-HNNXBMFYSA-N
XLogP2.53
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[(3R)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129336018
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
3-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 129400687
N-methyl-1-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97212210
1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400683
1-[(3R)-1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400686
1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
1-[(3R)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400770
1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400681
1-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128967433
(3S)-N-ethyl-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-sulfonamide
CID 99837715
4-ethyl-5-fluoro-6-[3-[(3-methyl-4-pyridinyl)oxy]pyrrolidin-1-yl]pyrimidine
CID 155975774

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 129400680) is 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CCc1ncnc(N2CC[C@@H](CN(C)Cc3cccnc3)C2)c1F.
What is the InChIKey of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is BISPCBBWGOEEIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24FN5/c1-3-16-17(19)18(22-13-21-16)24-8-6-15(12-24)11-23(2)10-14-5-4-7-20-9-14/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 329.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 129400680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).