3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C19H31FN6O2 — CID 72905804

IUPAC3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3ncc(F)c(N(C)C)n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H31FN6O2/c1-23(2)18-15(20)12-21-19(22-18)26-7-6-16(14(13-26)4-5-17(27)28)25-10-8-24(3)9-11-25/h12,14,16H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+/m1/s1
InChIKeyBHSGYGDNBGUEMW-ZBFHGGJFSA-N
MW394.50 g/mol
LogP0.99
Rot. Bonds6

About 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72905804) has the molecular formula C19H31FN6O2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72905804
Molecular FormulaC19H31FN6O2
Molecular Weight394.50 g/mol
Exact Mass394.25
IUPAC Name3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3ncc(F)c(N(C)C)n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H31FN6O2/c1-23(2)18-15(20)12-21-19(22-18)26-7-6-16(14(13-26)4-5-17(27)28)25-10-8-24(3)9-11-25/h12,14,16H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+/m1/s1
InChIKeyBHSGYGDNBGUEMW-ZBFHGGJFSA-N
XLogP0.99
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72912945
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 168452670
N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]butanoic acid
CID 104605986
2-[8-(5-Fluoropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 113432081
4-[[4-(5-Fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023790
3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133117482
rel-(4aS,8aS)-7-(5-fluoro-2-pyrimidinyl)-1-methyloctahydro-1,7-naphthyridine-4a(2H)-carboxylic acid
CID 135098039
3-[1-[5-Fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 156605654

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72905804) is 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(c3ncc(F)c(N(C)C)n3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is BHSGYGDNBGUEMW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H31FN6O2/c1-23(2)18-15(20)12-21-19(22-18)26-7-6-16(14(13-26)4-5-17(27)28)25-10-8-24(3)9-11-25/h12,14,16H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 394.50 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72905804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).