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

C17H24FN5S — CID 129400656

IUPAC1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCc1ncnc(N2CC[C@@H](CN(C)Cc3scnc3C)C2)c1F
InChIInChI=1S/C17H24FN5S/c1-4-14-16(18)17(20-10-19-14)23-6-5-13(8-23)7-22(3)9-15-12(2)21-11-24-15/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyYRTOSZBGWVRGDM-ZDUSSCGKSA-N
MW349.48 g/mol
LogP2.90
Rot. Bonds6

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

1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 129400656) has the molecular formula C17H24FN5S and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID129400656
Molecular FormulaC17H24FN5S
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCc1ncnc(N2CC[C@@H](CN(C)Cc3scnc3C)C2)c1F
InChIInChI=1S/C17H24FN5S/c1-4-14-16(18)17(20-10-19-14)23-6-5-13(8-23)7-22(3)9-15-12(2)21-11-24-15/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1
InChIKeyYRTOSZBGWVRGDM-ZDUSSCGKSA-N
XLogP2.90
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 129400656) is 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is CCc1ncnc(N2CC[C@@H](CN(C)Cc3scnc3C)C2)c1F.
What is the InChIKey of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is YRTOSZBGWVRGDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24FN5S/c1-4-14-16(18)17(20-10-19-14)23-6-5-13(8-23)7-22(3)9-15-12(2)21-11-24-15/h10-11,13H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 349.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 129400656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).