2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride

C18H27ClFN5O2 — CID 135356422

IUPAC2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
SMILESCl.NC/C(=C\F)COc1cnc(N2CCC[C@@H](CC(=O)NC3CC3)C2)nc1
InChIInChI=1S/C18H26FN5O2.ClH/c19-7-14(8-20)12-26-16-9-21-18(22-10-16)24-5-1-2-13(11-24)6-17(25)23-15-3-4-15;/h7,9-10,13,15H,1-6,8,11-12,20H2,(H,23,25);1H/b14-7+;/t13-;/m0./s1
InChIKeyFBGMFORXOWUVHK-LUQYCEIXSA-N
MW399.90 g/mol
LogP1.97
Rot. Bonds8

About 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride

2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride (PubChem CID 135356422) has the molecular formula C18H27ClFN5O2 and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
PubChem CID135356422
Molecular FormulaC18H27ClFN5O2
Molecular Weight399.90 g/mol
Exact Mass399.18
IUPAC Name2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
SMILESCl.NC/C(=C\F)COc1cnc(N2CCC[C@@H](CC(=O)NC3CC3)C2)nc1
InChIInChI=1S/C18H26FN5O2.ClH/c19-7-14(8-20)12-26-16-9-21-18(22-10-16)24-5-1-2-13(11-24)6-17(25)23-15-3-4-15;/h7,9-10,13,15H,1-6,8,11-12,20H2,(H,23,25);1H/b14-7+;/t13-;/m0./s1
InChIKeyFBGMFORXOWUVHK-LUQYCEIXSA-N
XLogP1.97
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride?
The IUPAC name of 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride (CID 135356422) is 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride?
The canonical SMILES for 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride is Cl.NC/C(=C\F)COc1cnc(N2CCC[C@@H](CC(=O)NC3CC3)C2)nc1.
What is the InChIKey of 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride?
The InChIKey is FBGMFORXOWUVHK-LUQYCEIXSA-N. The full InChI is InChI=1S/C18H26FN5O2.ClH/c19-7-14(8-20)12-26-16-9-21-18(22-10-16)24-5-1-2-13(11-24)6-17(25)23-15-3-4-15;/h7,9-10,13,15H,1-6,8,11-12,20H2,(H,23,25);1H/b14-7+;/t13-;/m0./s1.
What are the key properties of 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride?
2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride is sourced from PubChem (CID 135356422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).