(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C17H28FN5O — CID 72864093

IUPAC(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1N(C)C
InChIInChI=1S/C17H28FN5O/c1-12(2)13-10-23(11-15(13)21(3)4)17-19-9-14(18)16(20-17)22-5-7-24-8-6-22/h9,12-13,15H,5-8,10-11H2,1-4H3/t13-,15+/m0/s1
InChIKeyRETVBGQNRRWSIJ-DZGCQCFKSA-N
MW337.44 g/mol
LogP1.47
Rot. Bonds4

About (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72864093) has the molecular formula C17H28FN5O and a molecular weight of 337.44 g/mol. Its IUPAC name is (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72864093
Molecular FormulaC17H28FN5O
Molecular Weight337.44 g/mol
Exact Mass337.23
IUPAC Name(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1N(C)C
InChIInChI=1S/C17H28FN5O/c1-12(2)13-10-23(11-15(13)21(3)4)17-19-9-14(18)16(20-17)22-5-7-24-8-6-22/h9,12-13,15H,5-8,10-11H2,1-4H3/t13-,15+/m0/s1
InChIKeyRETVBGQNRRWSIJ-DZGCQCFKSA-N
XLogP1.47
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-4-cyclopropyl-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
CID 72929904
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423170
(4R,4aS,7aS)-6-(cyclopropylmethyl)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423186
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(3-methylbutyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510735
(4aR,7aS)-6-(cyclobutylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510736
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510738
7-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
CID 118739101
2-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane
CID 50979248
(3R,4S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
CID 72861496
[1-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 78085923
4-[5-fluoro-2-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]pyrimidin-4-yl]morpholine
CID 97443668

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72864093) is (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CC(C)[C@@H]1CN(c2ncc(F)c(N3CCOCC3)n2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is RETVBGQNRRWSIJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H28FN5O/c1-12(2)13-10-23(11-15(13)21(3)4)17-19-9-14(18)16(20-17)22-5-7-24-8-6-22/h9,12-13,15H,5-8,10-11H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 337.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72864093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).