tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate

C29H41N5O4 — CID 163945113

IUPACtert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
SMILESCCCCC(C)(CCC(=O)OC(C)(C)C)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C29H41N5O4/c1-8-9-15-29(5,16-14-24(35)38-28(2,3)4)34-26-25-22(11-10-17-30-25)32-27(33-26)31-19-20-12-13-21(36-6)18-23(20)37-7/h10-13,17-18H,8-9,14-16,19H2,1-7H3,(H2,31,32,33,34)
InChIKeyLWZNUQMPNHONHZ-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.14
Rot. Bonds13

About tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate

tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate (PubChem CID 163945113) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
PubChem CID163945113
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Nametert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
SMILESCCCCC(C)(CCC(=O)OC(C)(C)C)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12
InChIInChI=1S/C29H41N5O4/c1-8-9-15-29(5,16-14-24(35)38-28(2,3)4)34-26-25-22(11-10-17-30-25)32-27(33-26)31-19-20-12-13-21(36-6)18-23(20)37-7/h10-13,17-18H,8-9,14-16,19H2,1-7H3,(H2,31,32,33,34)
InChIKeyLWZNUQMPNHONHZ-UHFFFAOYSA-N
XLogP6.14
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate with MolForge

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Related Compounds

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 162257149
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
CID 122585007
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]pteridin-4-yl]amino]-2-methylhexyl]acetamide
CID 134305708
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 167632181
2-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]-2-methylhexan-1-ol
CID 175935294
4-N-[(2R)-1-aminohexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598710
(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
CID 122585386
4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid
CID 162680472
4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 175885835
(5R)-5-[[2-amino-7-(3,3-difluoroazetidine-1-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one;3,3-difluoroazetidine;(5R)-5-[[7-(3,3-difluoroazetidine-1-carbonyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one;2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(5R)-5-methyl-2-oxononan-5-yl]amino]pyrido[3,2-d]pyrimidine-7-carboxylic acid
CID 167614323
[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
CID 174057147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate?
The IUPAC name of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate (CID 163945113) is tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate.
What is the SMILES notation for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate?
The canonical SMILES for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate is CCCCC(C)(CCC(=O)OC(C)(C)C)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.
What is the InChIKey of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate?
The InChIKey is LWZNUQMPNHONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-8-9-15-29(5,16-14-24(35)38-28(2,3)4)34-26-25-22(11-10-17-30-25)32-27(33-26)31-19-20-12-13-21(36-6)18-23(20)37-7/h10-13,17-18H,8-9,14-16,19H2,1-7H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate?
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate has a molecular weight of 523.68 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate is sourced from PubChem (CID 163945113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).