3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H31N5O6 — CID 68897497

IUPAC3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C24H31N5O6/c1-3-18-20(26-15-27-21(18)29-11-9-17(10-12-29)23(32)34-2)25-13-19(22(30)31)28-24(33)35-14-16-7-5-4-6-8-16/h4-8,15,17,19H,3,9-14H2,1-2H3,(H,28,33)(H,30,31)(H,25,26,27)
InChIKeyKIAZSRNMVCEUOD-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.22
Rot. Bonds10

About 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 68897497) has the molecular formula C24H31N5O6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID68897497
Molecular FormulaC24H31N5O6
Molecular Weight485.54 g/mol
Exact Mass485.23
IUPAC Name3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C24H31N5O6/c1-3-18-20(26-15-27-21(18)29-11-9-17(10-12-29)23(32)34-2)25-13-19(22(30)31)28-24(33)35-14-16-7-5-4-6-8-16/h4-8,15,17,19H,3,9-14H2,1-2H3,(H,28,33)(H,30,31)(H,25,26,27)
InChIKeyKIAZSRNMVCEUOD-UHFFFAOYSA-N
XLogP2.22
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67398541
3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67398579
2-(phenylmethoxycarbonylamino)-3-[[5-propyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67326809
ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride
CID 131727600
benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 142900668
benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate
CID 142900619
methyl 1-(6-amino-5-ethylpyrimidin-4-yl)piperidine-4-carboxylate
CID 141092846
tert-butyl 3-[[6-[4-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 66641328
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 59550785
3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 86639118
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10577913

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 68897497) is 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is KIAZSRNMVCEUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O6/c1-3-18-20(26-15-27-21(18)29-11-9-17(10-12-29)23(32)34-2)25-13-19(22(30)31)28-24(33)35-14-16-7-5-4-6-8-16/h4-8,15,17,19H,3,9-14H2,1-2H3,(H,28,33)(H,30,31)(H,25,26,27).
What are the key properties of 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 68897497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).