tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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

C36H49N7O5 — CID 58149594

IUPACtert-butyl (2S)-4-(3,4-dimethoxyanilino)-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)Nc2ccc(OC)c(OC)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H49N7O5/c1-7-27-33(39-22-40-34(27)43-17-14-23(15-18-43)28-12-10-24-9-8-16-37-32(24)42-28)38-21-25(35(45)48-36(2,3)4)19-31(44)41-26-11-13-29(46-5)30(20-26)47-6/h10-13,20,22-23,25H,7-9,14-19,21H2,1-6H3,(H,37,42)(H,41,44)(H,38,39,40)/t25-/m0/s1
InChIKeyKCCGYTWYFWLBJR-VWLOTQADSA-N
MW659.83 g/mol
LogP5.59
Rot. Bonds12

About tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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 58149594) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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 CID58149594
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Nametert-butyl (2S)-4-(3,4-dimethoxyanilino)-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)Nc2ccc(OC)c(OC)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H49N7O5/c1-7-27-33(39-22-40-34(27)43-17-14-23(15-18-43)28-12-10-24-9-8-16-37-32(24)42-28)38-21-25(35(45)48-36(2,3)4)19-31(44)41-26-11-13-29(46-5)30(20-26)47-6/h10-13,20,22-23,25H,7-9,14-19,21H2,1-6H3,(H,37,42)(H,41,44)(H,38,39,40)/t25-/m0/s1
InChIKeyKCCGYTWYFWLBJR-VWLOTQADSA-N
XLogP5.59
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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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Related Compounds

3-((1-(6,7-Dimethoxy-4-quinazolinyl)-4-piperidinyl)methyl)-3,4-dihydro-2(1H)-quinazolinone
CID 14668434
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20298122
6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 44532549
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223188
(3S)-1-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326702
(S)-1-(2-(2,3-Dihydrobenzo[B][1,4]Dioxin-6-Ylamino)Pyrimidin-4-Yl)-N-(4-Methylbenzyl)Piperidine-3-Carboxamide
CID 57326704
4-[[4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxymethyl]piperidin-2-one
CID 117620120
5-Benzyl-2-[4-[7-methoxy-6-(morpholin-2-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047902
5-benzyl-2-[4-[7-methoxy-6-[[(2R)-morpholin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047903
5-Benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047904
5-Benzyl-2-[4-[7-methoxy-6-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047906
5-Benzyl-2-[4-[7-ethoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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 58149594) is tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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)Nc2ccc(OC)c(OC)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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 KCCGYTWYFWLBJR-VWLOTQADSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-7-27-33(39-22-40-34(27)43-17-14-23(15-18-43)28-12-10-24-9-8-16-37-32(24)42-28)38-21-25(35(45)48-36(2,3)4)19-31(44)41-26-11-13-29(46-5)30(20-26)47-6/h10-13,20,22-23,25H,7-9,14-19,21H2,1-6H3,(H,37,42)(H,41,44)(H,38,39,40)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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-(3,4-dimethoxyanilino)-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 659.83 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3,4-dimethoxyanilino)-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 58149594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).