tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H30BrN5O5 — CID 178009170

IUPACtert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1COCCN1c1cc(Br)c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30BrN5O5/c1-13-11-31-9-8-27(13)15-10-14(23)16-17(26-15)18(25-12-24-16)28(19(29)32-21(2,3)4)20(30)33-22(5,6)7/h10,12-13H,8-9,11H2,1-7H3/t13-/m0/s1
InChIKeyCPYLRMMVAAVGAP-ZDUSSCGKSA-N
MW524.42 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178009170) has the molecular formula C22H30BrN5O5 and a molecular weight of 524.42 g/mol. Its IUPAC name is tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID178009170
Molecular FormulaC22H30BrN5O5
Molecular Weight524.42 g/mol
Exact Mass523.14
IUPAC Nametert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1COCCN1c1cc(Br)c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30BrN5O5/c1-13-11-31-9-8-27(13)15-10-14(23)16-17(26-15)18(25-12-24-16)28(19(29)32-21(2,3)4)20(30)33-22(5,6)7/h10,12-13H,8-9,11H2,1-7H3/t13-/m0/s1
InChIKeyCPYLRMMVAAVGAP-ZDUSSCGKSA-N
XLogP4.69
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009589
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate
CID 121428561
methyl 1-(2-amino-3,3,3-trifluoropropyl)-3-[(3R)-3-methylmorpholin-4-yl]pyrazole-5-carboxylate
CID 163276638
tert-butyl 2-[4-(4-bromo-6-fluoro-2-pyridinyl)morpholin-3-yl]acetate
CID 129248364
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate
CID 118104510
(3S)-4-[6-(2-ethylsulfonylpropan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 141203702
tert-butyl 6-[(3R)-3-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532532
tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59333503
6-[(3R)-3-methylmorpholin-4-yl]pyridine-2-carboxylic acid
CID 94378498
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178009170) is tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H]1COCCN1c1cc(Br)c2ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CPYLRMMVAAVGAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H30BrN5O5/c1-13-11-31-9-8-27(13)15-10-14(23)16-17(26-15)18(25-12-24-16)28(19(29)32-21(2,3)4)20(30)33-22(5,6)7/h10,12-13H,8-9,11H2,1-7H3/t13-/m0/s1.
What are the key properties of tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 524.42 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178009170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).