4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid

C22H34ClN3O3Si — CID 175339496

IUPAC4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid
SMILESCCCCC(C)(CO[Si](C)(C)C(C)(C)C)Nc1c(C(=O)O)c(Cl)nc2cccnc12
InChIInChI=1S/C22H34ClN3O3Si/c1-8-9-12-22(5,14-29-30(6,7)21(2,3)4)26-18-16(20(27)28)19(23)25-15-11-10-13-24-17(15)18/h10-11,13H,8-9,12,14H2,1-7H3,(H,25,26)(H,27,28)
InChIKeyLPGIYHKCVAJAKO-UHFFFAOYSA-N
MW452.07 g/mol
LogP6.36
Rot. Bonds9

About 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid

4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid (PubChem CID 175339496) has the molecular formula C22H34ClN3O3Si and a molecular weight of 452.07 g/mol. Its IUPAC name is 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid
PubChem CID175339496
Molecular FormulaC22H34ClN3O3Si
Molecular Weight452.07 g/mol
Exact Mass451.21
IUPAC Name4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid
SMILESCCCCC(C)(CO[Si](C)(C)C(C)(C)C)Nc1c(C(=O)O)c(Cl)nc2cccnc12
InChIInChI=1S/C22H34ClN3O3Si/c1-8-9-12-22(5,14-29-30(6,7)21(2,3)4)26-18-16(20(27)28)19(23)25-15-11-10-13-24-17(15)18/h10-11,13H,8-9,12,14H2,1-7H3,(H,25,26)(H,27,28)
InChIKeyLPGIYHKCVAJAKO-UHFFFAOYSA-N
XLogP6.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.07
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
(2R)-2-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptanoic acid
CID 155182983
(5R)-5-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyldecan-2-one
CID 157159263
N-[(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexyl]acetamide
CID 122599112
4-N-(3-methylheptan-3-yl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598680
(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
CID 122585247
N-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylheptyl]acetamide
CID 122585361
ethyl 2-chloro-4-(1-hydroxypentan-2-ylamino)-1,5-naphthyridine-3-carboxylate
CID 175573187
N-[2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexyl]-1,2-oxazole-3-carboxamide
CID 175478859
(5S)-5-[(2-amino-7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-amino-7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-amino-8-methylpyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5S)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;7-fluoro-4-N-[(3R)-3-methylheptan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(3R)-3-methylheptan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine;4-N-[(3S)-3-methylhexan-3-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 159990858
(5R)-5-[(2-amino-7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyldecan-2-one;(2S)-2-[(2-amino-7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(5S)-5-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one;(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methyldecan-2-one;(5S)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one
CID 160852198
N-[(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 169102407

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid (CID 175339496) is 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid is CCCCC(C)(CO[Si](C)(C)C(C)(C)C)Nc1c(C(=O)O)c(Cl)nc2cccnc12.
What is the InChIKey of 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is LPGIYHKCVAJAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O3Si/c1-8-9-12-22(5,14-29-30(6,7)21(2,3)4)26-18-16(20(27)28)19(23)25-15-11-10-13-24-17(15)18/h10-11,13H,8-9,12,14H2,1-7H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid?
4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 452.07 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-chloro-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 175339496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).