(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

C19H25FN4O2 — CID 129459701

IUPAC(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCc1cc(N2CC[C@](O)(CNCc3ccc(OCCF)cc3)C2)ncn1
InChIInChI=1S/C19H25FN4O2/c1-15-10-18(23-14-22-15)24-8-6-19(25,13-24)12-21-11-16-2-4-17(5-3-16)26-9-7-20/h2-5,10,14,21,25H,6-9,11-13H2,1H3/t19-/m0/s1
InChIKeyYLNCSYUWTNZGIQ-IBGZPJMESA-N
MW360.43 g/mol
LogP1.86
Rot. Bonds8

About (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 129459701) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID129459701
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCc1cc(N2CC[C@](O)(CNCc3ccc(OCCF)cc3)C2)ncn1
InChIInChI=1S/C19H25FN4O2/c1-15-10-18(23-14-22-15)24-8-6-19(25,13-24)12-21-11-16-2-4-17(5-3-16)26-9-7-20/h2-5,10,14,21,25H,6-9,11-13H2,1H3/t19-/m0/s1
InChIKeyYLNCSYUWTNZGIQ-IBGZPJMESA-N
XLogP1.86
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
(3R)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-pyrazin-2-ylpyrrolidin-3-ol
CID 129454274
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
1-(6-methylpyrimidin-4-yl)-3-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 171687644
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132766431
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-6-methylpyridine-2-carboxamide
CID 124957441
3-(3-fluorophenyl)-N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]propanamide
CID 110124398
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129454102

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (CID 129459701) is (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is Cc1cc(N2CC[C@](O)(CNCc3ccc(OCCF)cc3)C2)ncn1.
What is the InChIKey of (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is YLNCSYUWTNZGIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-15-10-18(23-14-22-15)24-8-6-19(25,13-24)12-21-11-16-2-4-17(5-3-16)26-9-7-20/h2-5,10,14,21,25H,6-9,11-13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 360.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129459701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).