tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate

C34H44ClN7O3 — CID 58149573

IUPACtert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H44ClN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1
InChIKeyHRSQNDXOUNYPDC-DEOSSOPVSA-N
MW634.23 g/mol
LogP6.23
Rot. Bonds10

About tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate

tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate (PubChem CID 58149573) has the molecular formula C34H44ClN7O3 and a molecular weight of 634.23 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
PubChem CID58149573
Molecular FormulaC34H44ClN7O3
Molecular Weight634.23 g/mol
Exact Mass633.32
IUPAC Nametert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H44ClN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1
InChIKeyHRSQNDXOUNYPDC-DEOSSOPVSA-N
XLogP6.23
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.23
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate (CID 58149573) is tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate is CCc1c(NC[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The InChIKey is HRSQNDXOUNYPDC-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H44ClN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate has a molecular weight of 634.23 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate is sourced from PubChem (CID 58149573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).