tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

C30H32BrN9O3 — CID 168762298

IUPACtert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3c(Nc4ccc(Cc5ccn6ncnc6c5)cc4)ncnc3cc2Br)C[C@@H]1CO
InChIInChI=1S/C30H32BrN9O3/c1-30(2,3)43-29(42)39-11-10-38(15-22(39)16-41)28-23(31)14-24-26(37-28)27(34-17-32-24)36-21-6-4-19(5-7-21)12-20-8-9-40-25(13-20)33-18-35-40/h4-9,13-14,17-18,22,41H,10-12,15-16H2,1-3H3,(H,32,34,36)/t22-/m1/s1
InChIKeyKUGHZNQXVLXSKG-JOCHJYFZSA-N
MW646.55 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 168762298) has the molecular formula C30H32BrN9O3 and a molecular weight of 646.55 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID168762298
Molecular FormulaC30H32BrN9O3
Molecular Weight646.55 g/mol
Exact Mass645.18
IUPAC Nametert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3c(Nc4ccc(Cc5ccn6ncnc6c5)cc4)ncnc3cc2Br)C[C@@H]1CO
InChIInChI=1S/C30H32BrN9O3/c1-30(2,3)43-29(42)39-11-10-38(15-22(39)16-41)28-23(31)14-24-26(37-28)27(34-17-32-24)36-21-6-4-19(5-7-21)12-20-8-9-40-25(13-20)33-18-35-40/h4-9,13-14,17-18,22,41H,10-12,15-16H2,1-3H3,(H,32,34,36)/t22-/m1/s1
InChIKeyKUGHZNQXVLXSKG-JOCHJYFZSA-N
XLogP4.58
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133141
tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133189
tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162849
6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
CID 169133458
tert-butyl (2R)-4-[5-fluoro-4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]-2-methylpiperazine-1-carboxylate
CID 166029185
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
6-chloro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
CID 169133232
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one
CID 177130053
tert-butyl N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 166806984
4-(dimethylamino)-1-[(14S)-5-[2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
CID 175872139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 168762298) is tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3c(Nc4ccc(Cc5ccn6ncnc6c5)cc4)ncnc3cc2Br)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is KUGHZNQXVLXSKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32BrN9O3/c1-30(2,3)43-29(42)39-11-10-38(15-22(39)16-41)28-23(31)14-24-26(37-28)27(34-17-32-24)36-21-6-4-19(5-7-21)12-20-8-9-40-25(13-20)33-18-35-40/h4-9,13-14,17-18,22,41H,10-12,15-16H2,1-3H3,(H,32,34,36)/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 646.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-bromo-4-[4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 168762298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).