(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one

C18H26FN5O3 — CID 138612635

IUPAC(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](OC2CCN(c3ncc(OC/C(=C/F)CN)cn3)CC2)C1=O
InChIInChI=1S/C18H26FN5O3/c1-23-5-4-16(17(23)25)27-14-2-6-24(7-3-14)18-21-10-15(11-22-18)26-12-13(8-19)9-20/h8,10-11,14,16H,2-7,9,12,20H2,1H3/b13-8+/t16-/m0/s1
InChIKeyVQIOJQCPVSPLPI-OIQJVACTSA-N
MW379.44 g/mol
LogP0.88
Rot. Bonds7

About (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one

(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one (PubChem CID 138612635) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one
PubChem CID138612635
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Name(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](OC2CCN(c3ncc(OC/C(=C/F)CN)cn3)CC2)C1=O
InChIInChI=1S/C18H26FN5O3/c1-23-5-4-16(17(23)25)27-14-2-6-24(7-3-14)18-21-10-15(11-22-18)26-12-13(8-19)9-20/h8,10-11,14,16H,2-7,9,12,20H2,1H3/b13-8+/t16-/m0/s1
InChIKeyVQIOJQCPVSPLPI-OIQJVACTSA-N
XLogP0.88
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(E)-3-fluoro-2-[[2-[4-(1-methyl-2-oxopyrrolidin-3-yl)oxypiperidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 135307307
(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
CID 134254328
1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135356590
2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
CID 175172248
1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-3-methylimidazolidin-2-one;hydrochloride
CID 135307328
(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 138612601
tert-butyl N-[(E)-3-fluoro-2-[[2-(4-methoxypiperidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254325
2-[(3S)-1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-3-yl]-N-cyclopropylacetamide;hydrochloride
CID 135356422
tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 162003231
tert-butyl N-[(Z)-3-fluoro-2-[[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 175182013
tert-butyl N-[(E)-3-fluoro-2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 134254316
4-(1-methyl-2-oxopyrrolidin-3-yl)oxycyclohexane-1-carboxylic acid
CID 114450999

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one (CID 138612635) is (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one is CN1CC[C@H](OC2CCN(c3ncc(OC/C(=C/F)CN)cn3)CC2)C1=O.
What is the InChIKey of (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one?
The InChIKey is VQIOJQCPVSPLPI-OIQJVACTSA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-23-5-4-16(17(23)25)27-14-2-6-24(7-3-14)18-21-10-15(11-22-18)26-12-13(8-19)9-20/h8,10-11,14,16H,2-7,9,12,20H2,1H3/b13-8+/t16-/m0/s1.
What are the key properties of (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one?
(3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one has a molecular weight of 379.44 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]piperidin-4-yl]oxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 138612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).