(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide

C24H33N5O2 — CID 92584655

IUPAC(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@H](C)O1
InChIInChI=1S/C24H33N5O2/c1-17-12-29(13-18(2)31-17)24-25-11-10-22(26-24)20-15-28(14-19-8-6-5-7-9-19)16-21(20)23(30)27(3)4/h5-11,17-18,20-21H,12-16H2,1-4H3/t17-,18+,20-,21-/m1/s1
InChIKeyBWSAXPSFDVMOGU-KOUHRCEDSA-N
MW423.56 g/mol
LogP2.39
Rot. Bonds5

About (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide

(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 92584655) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID92584655
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@H](C)O1
InChIInChI=1S/C24H33N5O2/c1-17-12-29(13-18(2)31-17)24-25-11-10-22(26-24)20-15-28(14-19-8-6-5-7-9-19)16-21(20)23(30)27(3)4/h5-11,17-18,20-21H,12-16H2,1-4H3/t17-,18+,20-,21-/m1/s1
InChIKeyBWSAXPSFDVMOGU-KOUHRCEDSA-N
XLogP2.39
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574913
(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574919
(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580148
(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 164639696
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312
(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92589070
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(2S,6R)-2,6-dimethyl-4-[4-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 92584644
(3R,4R)-N,N-dimethyl-1-(oxolane-3-carbonyl)-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110229109
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457313
(2R,6R)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808524
(2S,6S)-4-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 95808523

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 92584655) is (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide is C[C@@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@H](C)O1.
What is the InChIKey of (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is BWSAXPSFDVMOGU-KOUHRCEDSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-17-12-29(13-18(2)31-17)24-25-11-10-22(26-24)20-15-28(14-19-8-6-5-7-9-19)16-21(20)23(30)27(3)4/h5-11,17-18,20-21H,12-16H2,1-4H3/t17-,18+,20-,21-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide?
(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92584655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).