3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C26H31N7O4 — CID 67398541

IUPAC3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2cccc(N)n2)CC1
InChIInChI=1S/C26H31N7O4/c1-17-23(28-14-21(25(34)35)32-26(36)37-15-18-6-3-2-4-7-18)29-16-30-24(17)33-12-10-19(11-13-33)20-8-5-9-22(27)31-20/h2-9,16,19,21H,10-15H2,1H3,(H2,27,31)(H,32,36)(H,34,35)(H,28,29,30)
InChIKeyXWWJPTZFHNHLGW-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.94
Rot. Bonds9

About 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67398541) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67398541
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2cccc(N)n2)CC1
InChIInChI=1S/C26H31N7O4/c1-17-23(28-14-21(25(34)35)32-26(36)37-15-18-6-3-2-4-7-18)29-16-30-24(17)33-12-10-19(11-13-33)20-8-5-9-22(27)31-20/h2-9,16,19,21H,10-15H2,1H3,(H2,27,31)(H,32,36)(H,34,35)(H,28,29,30)
InChIKeyXWWJPTZFHNHLGW-UHFFFAOYSA-N
XLogP2.94
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68897497
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
3-[[5-methyl-6-[4-[6-(2-methylbutylamino)-2-pyridinyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-phenylmethoxycarbonyliminopropanoic acid
CID 173382556
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
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
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159136948
2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67397225
tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate
CID 58149599
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67398541) is 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2cccc(N)n2)CC1.
What is the InChIKey of 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XWWJPTZFHNHLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-17-23(28-14-21(25(34)35)32-26(36)37-15-18-6-3-2-4-7-18)29-16-30-24(17)33-12-10-19(11-13-33)20-8-5-9-22(27)31-20/h2-9,16,19,21H,10-15H2,1H3,(H2,27,31)(H,32,36)(H,34,35)(H,28,29,30).
What are the key properties of 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 505.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67398541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).