3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C28H32FN7O4 — CID 67326856

IUPAC3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C28H32FN7O4/c29-23-25(31-15-22(27(37)38)35-28(39)40-16-18-5-2-1-3-6-18)32-17-33-26(23)36-13-10-19(11-14-36)21-9-8-20-7-4-12-30-24(20)34-21/h1-3,5-6,8-9,17,19,22H,4,7,10-16H2,(H,30,34)(H,35,39)(H,37,38)(H,31,32,33)
InChIKeyPDKBCCNGNDIDDT-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.54
Rot. Bonds9

About 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67326856) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67326856
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC Name3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C28H32FN7O4/c29-23-25(31-15-22(27(37)38)35-28(39)40-16-18-5-2-1-3-6-18)32-17-33-26(23)36-13-10-19(11-14-36)21-9-8-20-7-4-12-30-24(20)34-21/h1-3,5-6,8-9,17,19,22H,4,7,10-16H2,(H,30,34)(H,35,39)(H,37,38)(H,31,32,33)
InChIKeyPDKBCCNGNDIDDT-UHFFFAOYSA-N
XLogP3.54
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(S)-2-Benzyloxycarbonylamino-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 44394008
(S)-2-Benzyloxycarbonylamino-3-[5-methyl-2-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-2H-pyrimidin-1-yl]-propionic acid
CID 44291221
(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
CID 9809477
(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
CID 44291486
(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyrimidin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
CID 44291727
pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 44371076
pyridin-2-ylmethyl N-[1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyrimidin-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44371077
pyrimidin-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 44371226
pyrimidin-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 471605
pyrimidin-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 471606
pyrimidin-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(2S)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 515809
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463432

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 67326856) is 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PDKBCCNGNDIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O4/c29-23-25(31-15-22(27(37)38)35-28(39)40-16-18-5-2-1-3-6-18)32-17-33-26(23)36-13-10-19(11-14-36)21-9-8-20-7-4-12-30-24(20)34-21/h1-3,5-6,8-9,17,19,22H,4,7,10-16H2,(H,30,34)(H,35,39)(H,37,38)(H,31,32,33).
What are the key properties of 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 549.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67326856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).