3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C18H29FN6O2 — CID 133117482

IUPAC3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)ncc1F
InChIInChI=1S/C18H29FN6O2/c1-20-17-14(19)11-21-18(22-17)25-6-5-15(13(12-25)3-4-16(26)27)24-9-7-23(2)8-10-24/h11,13,15H,3-10,12H2,1-2H3,(H,26,27)(H,20,21,22)/t13-,15+/m0/s1
InChIKeyLSTWVQIDHOZAGI-DZGCQCFKSA-N
MW380.47 g/mol
LogP0.96
Rot. Bonds6

About 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133117482) has the molecular formula C18H29FN6O2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID133117482
Molecular FormulaC18H29FN6O2
Molecular Weight380.47 g/mol
Exact Mass380.23
IUPAC Name3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCNc1nc(N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)ncc1F
InChIInChI=1S/C18H29FN6O2/c1-20-17-14(19)11-21-18(22-17)25-6-5-15(13(12-25)3-4-16(26)27)24-9-7-23(2)8-10-24/h11,13,15H,3-10,12H2,1-2H3,(H,26,27)(H,20,21,22)/t13-,15+/m0/s1
InChIKeyLSTWVQIDHOZAGI-DZGCQCFKSA-N
XLogP0.96
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
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
4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253315
(3S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidine-3-carboxylic acid
CID 172591537
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
3-[(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72905804
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
4-[(5-Fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605860
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133117482) is 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CNc1nc(N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)ncc1F.
What is the InChIKey of 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is LSTWVQIDHOZAGI-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H29FN6O2/c1-20-17-14(19)11-21-18(22-17)25-6-5-15(13(12-25)3-4-16(26)27)24-9-7-23(2)8-10-24/h11,13,15H,3-10,12H2,1-2H3,(H,26,27)(H,20,21,22)/t13-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 380.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133117482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).