tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine

C40H43BrN10O4 — CID 162058084

IUPACtert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(Br)c2C1.CC(C)(C)OC(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.Nc1cnc2ccccc2c1
InChIInChI=1S/C20H21N5O2.C11H14BrN3O2.C9H8N2/c1-20(2,3)27-19(26)25-10-15-17(11-25)22-12-23-18(15)24-14-8-13-6-4-5-7-16(13)21-9-14;1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-9,12H,10-11H2,1-3H3,(H,22,23,24);6H,4-5H2,1-3H3;1-6H,10H2
InChIKeyYZLJZMQTHUWGSJ-UHFFFAOYSA-N
MW807.75 g/mol
LogP8.33
Rot. Bonds2

About tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine

tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine (PubChem CID 162058084) has the molecular formula C40H43BrN10O4 and a molecular weight of 807.75 g/mol. Its IUPAC name is tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine.

Molecular Properties

Compound Nametert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine
PubChem CID162058084
Molecular FormulaC40H43BrN10O4
Molecular Weight807.75 g/mol
Exact Mass806.27
IUPAC Nametert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(Br)c2C1.CC(C)(C)OC(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.Nc1cnc2ccccc2c1
InChIInChI=1S/C20H21N5O2.C11H14BrN3O2.C9H8N2/c1-20(2,3)27-19(26)25-10-15-17(11-25)22-12-23-18(15)24-14-8-13-6-4-5-7-16(13)21-9-14;1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-9,12H,10-11H2,1-3H3,(H,22,23,24);6H,4-5H2,1-3H3;1-6H,10H2
InChIKeyYZLJZMQTHUWGSJ-UHFFFAOYSA-N
XLogP8.33
TPSA174.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.75
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine with MolForge

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Related Compounds

Tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155541291
Tert-butyl 4-[6-[[4-[3-(dimethylamino)quinoxalin-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166636209
Tert-butyl 4-[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166626185
Tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166629936
Methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
CID 177269574
US10894784, Example 177.01
CID 129245243
US10894784, Example 145.01
CID 129245300
US10894784, Example 117.01
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Tert-butyl 4-[3-[(2-pyridin-4-ylquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 40175429
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
tert-butyl 4-[[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate
CID 71045436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine?
The IUPAC name of tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine (CID 162058084) is tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine.
What is the SMILES notation for tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine?
The canonical SMILES for tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine is CC(C)(C)OC(=O)N1Cc2ncnc(Br)c2C1.CC(C)(C)OC(=O)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.Nc1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine?
The InChIKey is YZLJZMQTHUWGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C11H14BrN3O2.C9H8N2/c1-20(2,3)27-19(26)25-10-15-17(11-25)22-12-23-18(15)24-14-8-13-6-4-5-7-16(13)21-9-14;1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12;10-8-5-7-3-1-2-4-9(7)11-6-8/h4-9,12H,10-11H2,1-3H3,(H,22,23,24);6H,4-5H2,1-3H3;1-6H,10H2.
What are the key properties of tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine?
tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine has a molecular weight of 807.75 g/mol, XLogP of 8.33, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-(quinolin-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;quinolin-3-amine is sourced from PubChem (CID 162058084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).