2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol

C22H33N5O2 — CID 146115734

IUPAC2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol
SMILESCO[C@H]1C[C@@H](CN(C)C)N(c2cc(N(CCO)CCc3ccccc3)ncn2)C1
InChIInChI=1S/C22H33N5O2/c1-25(2)15-19-13-20(29-3)16-27(19)22-14-21(23-17-24-22)26(11-12-28)10-9-18-7-5-4-6-8-18/h4-8,14,17,19-20,28H,9-13,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyYTHGETDHMUCLBE-PMACEKPBSA-N
MW399.54 g/mol
LogP1.67
Rot. Bonds10

About 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol

2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol (PubChem CID 146115734) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol
PubChem CID146115734
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol
SMILESCO[C@H]1C[C@@H](CN(C)C)N(c2cc(N(CCO)CCc3ccccc3)ncn2)C1
InChIInChI=1S/C22H33N5O2/c1-25(2)15-19-13-20(29-3)16-27(19)22-14-21(23-17-24-22)26(11-12-28)10-9-18-7-5-4-6-8-18/h4-8,14,17,19-20,28H,9-13,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyYTHGETDHMUCLBE-PMACEKPBSA-N
XLogP1.67
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4S)-1-[6-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)pyrimidin-4-yl]-4-methoxypyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 154768232
6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]-N-(3-imidazol-1-ylpropyl)pyrimidin-4-amine
CID 146115726
5-[(dimethylamino)methyl]-1-(6-methoxy-2-pyridinyl)pyrrolidin-3-ol
CID 66052604
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166292020
2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128978208
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 166285961
[(2R)-1-[6-[2-(2-methoxyphenyl)ethyl-methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764108
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2-phenylethanesulfonamide
CID 128975380
2-ethyl-4-methoxy-1-phenylpyrrolidine
CID 154695448
3-chloro-N-[[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-2-methylbenzamide
CID 146115669
8-hydroxy-N-[[(2S,4S)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
CID 146115761
5-[(dimethylamino)methyl]-1-[6-(propylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856273

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol?
The IUPAC name of 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol (CID 146115734) is 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol.
What is the SMILES notation for 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol?
The canonical SMILES for 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol is CO[C@H]1C[C@@H](CN(C)C)N(c2cc(N(CCO)CCc3ccccc3)ncn2)C1.
What is the InChIKey of 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol?
The InChIKey is YTHGETDHMUCLBE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-25(2)15-19-13-20(29-3)16-27(19)22-14-21(23-17-24-22)26(11-12-28)10-9-18-7-5-4-6-8-18/h4-8,14,17,19-20,28H,9-13,15-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol?
2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol has a molecular weight of 399.54 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2S,4S)-2-[(dimethylamino)methyl]-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-(2-phenylethyl)amino]ethanol is sourced from PubChem (CID 146115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).