tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C28H39N7O5 — CID 58167139

IUPACtert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)Nc1nc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc2ccn(CCO)c(=O)c12
InChIInChI=1S/C28H39N7O5/c1-27(2,3)33-24-23-18(7-10-34(13-14-36)25(23)37)15-21(32-24)31-20-16-22(30-17-29-20)39-19-8-11-35(12-9-19)26(38)40-28(4,5)6/h7,10,15-17,19,36H,8-9,11-14H2,1-6H3,(H2,29,30,31,32,33)
InChIKeyRXYCYQKKABRWGO-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58167139) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58167139
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Nametert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)Nc1nc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc2ccn(CCO)c(=O)c12
InChIInChI=1S/C28H39N7O5/c1-27(2,3)33-24-23-18(7-10-34(13-14-36)25(23)37)15-21(32-24)31-20-16-22(30-17-29-20)39-19-8-11-35(12-9-19)26(38)40-28(4,5)6/h7,10,15-17,19,36H,8-9,11-14H2,1-6H3,(H2,29,30,31,32,33)
InChIKeyRXYCYQKKABRWGO-UHFFFAOYSA-N
XLogP3.91
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one
CID 76691680
8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
CID 58167434
2-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyridine-4-carboxylic acid
CID 58166803
8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[4-(1-methoxyethyl)-2-pyridinyl]amino]-2,7-naphthyridin-1-one
CID 58166825
8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[(4-pyridin-3-yl-2-pyridinyl)amino]-2,7-naphthyridin-1-one
CID 58166654
8-(tert-butylamino)-6-[[5-fluoro-4-(1-hydroxyethyl)-2-pyridinyl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
CID 58166731
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[6-[(6-acetyl-4-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 150400924
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
6-[(4-chloro-2-pyridinyl)amino]-2-[2-(dimethylamino)ethyl]-8-[(4-hydroxycyclohexyl)amino]-2,7-naphthyridin-1-one
CID 58167403
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58167139) is tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)Nc1nc(Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc2ccn(CCO)c(=O)c12.
What is the InChIKey of tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is RXYCYQKKABRWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-27(2,3)33-24-23-18(7-10-34(13-14-36)25(23)37)15-21(32-24)31-20-16-22(30-17-29-20)39-19-8-11-35(12-9-19)26(38)40-28(4,5)6/h7,10,15-17,19,36H,8-9,11-14H2,1-6H3,(H2,29,30,31,32,33).
What are the key properties of tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[1-(tert-butylamino)-7-(2-hydroxyethyl)-8-oxo-2,7-naphthyridin-3-yl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58167139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).