tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate

C38H48N8O2 — CID 59550750

IUPACtert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate
SMILESCCc1c(NC[C@H](NCc2ccc(-c3ccncc3)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C38H48N8O2/c1-5-31-35(43-25-44-36(31)46-21-16-29(17-22-46)32-13-12-30-7-6-18-40-34(30)45-32)42-24-33(37(47)48-38(2,3)4)41-23-26-8-10-27(11-9-26)28-14-19-39-20-15-28/h8-15,19-20,25,29,33,41H,5-7,16-18,21-24H2,1-4H3,(H,40,45)(H,42,43,44)/t33-/m0/s1
InChIKeyIITITWYLHSWNNF-XIFFEERXSA-N
MW648.86 g/mol
LogP6.15
Rot. Bonds11

About tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate

tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate (PubChem CID 59550750) has the molecular formula C38H48N8O2 and a molecular weight of 648.86 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate
PubChem CID59550750
Molecular FormulaC38H48N8O2
Molecular Weight648.86 g/mol
Exact Mass648.39
IUPAC Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate
SMILESCCc1c(NC[C@H](NCc2ccc(-c3ccncc3)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C38H48N8O2/c1-5-31-35(43-25-44-36(31)46-21-16-29(17-22-46)32-13-12-30-7-6-18-40-34(30)45-32)42-24-33(37(47)48-38(2,3)4)41-23-26-8-10-27(11-9-26)28-14-19-39-20-15-28/h8-15,19-20,25,29,33,41H,5-7,16-18,21-24H2,1-4H3,(H,40,45)(H,42,43,44)/t33-/m0/s1
InChIKeyIITITWYLHSWNNF-XIFFEERXSA-N
XLogP6.15
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.86
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate (CID 59550750) is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate is CCc1c(NC[C@H](NCc2ccc(-c3ccncc3)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate?
The InChIKey is IITITWYLHSWNNF-XIFFEERXSA-N. The full InChI is InChI=1S/C38H48N8O2/c1-5-31-35(43-25-44-36(31)46-21-16-29(17-22-46)32-13-12-30-7-6-18-40-34(30)45-32)42-24-33(37(47)48-38(2,3)4)41-23-26-8-10-27(11-9-26)28-14-19-39-20-15-28/h8-15,19-20,25,29,33,41H,5-7,16-18,21-24H2,1-4H3,(H,40,45)(H,42,43,44)/t33-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate?
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate has a molecular weight of 648.86 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-pyridin-4-ylphenyl)methylamino]propanoate is sourced from PubChem (CID 59550750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).