4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine

C18H22FN5O — CID 97470933

IUPAC4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine
SMILESFc1cnc(N2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C18H22FN5O/c19-15-12-21-18(22-13-15)24-5-3-16(23-6-8-25-9-7-23)17(24)10-14-2-1-4-20-11-14/h1-2,4,11-13,16-17H,3,5-10H2/t16-,17+/m1/s1
InChIKeyQVQLASVLWFYRTH-SJORKVTESA-N
MW343.41 g/mol
LogP1.53
Rot. Bonds4

About 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine

4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine (PubChem CID 97470933) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine
PubChem CID97470933
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine
SMILESFc1cnc(N2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C18H22FN5O/c19-15-12-21-18(22-13-15)24-5-3-16(23-6-8-25-9-7-23)17(24)10-14-2-1-4-20-11-14/h1-2,4,11-13,16-17H,3,5-10H2/t16-,17+/m1/s1
InChIKeyQVQLASVLWFYRTH-SJORKVTESA-N
XLogP1.53
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,3S)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine
CID 125192278
4-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]morpholine
CID 124803692
furan-2-yl-[(2R,3S)-3-morpholin-4-yl-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124787611
4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 171694399
4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023612
(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461075
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155859577
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131
CID 87950120
CID 87950120
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine?
The IUPAC name of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine (CID 97470933) is 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine is Fc1cnc(N2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1.
What is the InChIKey of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine?
The InChIKey is QVQLASVLWFYRTH-SJORKVTESA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-12-21-18(22-13-15)24-5-3-16(23-6-8-25-9-7-23)17(24)10-14-2-1-4-20-11-14/h1-2,4,11-13,16-17H,3,5-10H2/t16-,17+/m1/s1.
What are the key properties of 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine?
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine has a molecular weight of 343.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine is sourced from PubChem (CID 97470933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).