tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H30N6O4 — CID 139471760

IUPACtert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12
InChIInChI=1S/C27H30N6O4/c1-15-20-23(28)29-14-30-24(20)33(31-15)16(2)22-21(18-8-6-7-9-19(18)25(34)36-22)17-10-12-32(13-11-17)26(35)37-27(3,4)5/h6-10,14,16H,11-13H2,1-5H3,(H2,28,29,30)
InChIKeyVEMNUEONZMQWKL-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139471760) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139471760
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Nametert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12
InChIInChI=1S/C27H30N6O4/c1-15-20-23(28)29-14-30-24(20)33(31-15)16(2)22-21(18-8-6-7-9-19(18)25(34)36-22)17-10-12-32(13-11-17)26(35)37-27(3,4)5/h6-10,14,16H,11-13H2,1-5H3,(H2,28,29,30)
InChIKeyVEMNUEONZMQWKL-UHFFFAOYSA-N
XLogP4.46
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate
CID 118131308
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
CID 144865817
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one
CID 118131253
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
CID 144865827
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
CID 118131145
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]isochromen-1-one;formic acid
CID 118131252
3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
CID 123861746
tert-butyl 4-[2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118573419
3-[1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one;hydrochloride
CID 118131265
benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118131310
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
CID 118131028
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139471760) is tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(N)c12.
What is the InChIKey of tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VEMNUEONZMQWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-15-20-23(28)29-14-30-24(20)33(31-15)16(2)22-21(18-8-6-7-9-19(18)25(34)36-22)17-10-12-32(13-11-17)26(35)37-27(3,4)5/h6-10,14,16H,11-13H2,1-5H3,(H2,28,29,30).
What are the key properties of tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).