2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride

C14H22ClFN4O3S — CID 175180841

IUPAC2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride
SMILESCS(=O)(=O)C1CCN(c2ncc(C(O)C(=CF)CN)cn2)CC1.Cl
InChIInChI=1S/C14H21FN4O3S.ClH/c1-23(21,22)12-2-4-19(5-3-12)14-17-8-11(9-18-14)13(20)10(6-15)7-16;/h6,8-9,12-13,20H,2-5,7,16H2,1H3;1H
InChIKeyAEORLOHOKKUJOR-UHFFFAOYSA-N
MW380.87 g/mol
LogP0.76
Rot. Bonds5

About 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride

2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride (PubChem CID 175180841) has the molecular formula C14H22ClFN4O3S and a molecular weight of 380.87 g/mol. Its IUPAC name is 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride
PubChem CID175180841
Molecular FormulaC14H22ClFN4O3S
Molecular Weight380.87 g/mol
Exact Mass380.11
IUPAC Name2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride
SMILESCS(=O)(=O)C1CCN(c2ncc(C(O)C(=CF)CN)cn2)CC1.Cl
InChIInChI=1S/C14H21FN4O3S.ClH/c1-23(21,22)12-2-4-19(5-3-12)14-17-8-11(9-18-14)13(20)10(6-15)7-16;/h6,8-9,12-13,20H,2-5,7,16H2,1H3;1H
InChIKeyAEORLOHOKKUJOR-UHFFFAOYSA-N
XLogP0.76
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride with MolForge

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Related Compounds

1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-amine
CID 103278591
1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
CID 151995167
(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one
CID 175337910
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanol
CID 103826127
ethane;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 170578273
1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135356590
2-(4-methylsulfonylpiperidin-1-yl)-1,3-thiazole
CID 167862176
(1R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol
CID 66696107
propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 25254703
propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 68731916
5-fluoro-2-(4-piperidin-1-ylsulfonylpiperidin-1-yl)pyrimidine
CID 146140740
N-methyl-1-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]methanamine
CID 116976203

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride (CID 175180841) is 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride is CS(=O)(=O)C1CCN(c2ncc(C(O)C(=CF)CN)cn2)CC1.Cl.
What is the InChIKey of 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride?
The InChIKey is AEORLOHOKKUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S.ClH/c1-23(21,22)12-2-4-19(5-3-12)14-17-8-11(9-18-14)13(20)10(6-15)7-16;/h6,8-9,12-13,20H,2-5,7,16H2,1H3;1H.
What are the key properties of 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride?
2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride has a molecular weight of 380.87 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride is sourced from PubChem (CID 175180841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).