2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine

C47H36N12O2S — CID 67992269

IUPAC2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESc1cc(-c2nc(OCc3ccncc3)c3ccncc3n2)cc(-c2ncco2)c1.c1cc2c(c(-c3nccs3)c1)CN(c1nc(NCc3ccncc3)c3ccncc3n1)CC2
InChIInChI=1S/C25H21N7S.C22H15N5O2/c1-2-18-7-12-32(16-21(18)19(3-1)24-28-11-13-33-24)25-30-22-15-27-10-6-20(22)23(31-25)29-14-17-4-8-26-9-5-17;1-2-16(12-17(3-1)21-25-10-11-28-21)20-26-19-13-24-9-6-18(19)22(27-20)29-14-15-4-7-23-8-5-15/h1-6,8-11,13,15H,7,12,14,16H2,(H,29,30,31);1-13H,14H2
InChIKeyWXCDAYJAYLWMNE-UHFFFAOYSA-N
MW832.95 g/mol
LogP9.04
Rot. Bonds10

About 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine

2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 67992269) has the molecular formula C47H36N12O2S and a molecular weight of 832.95 g/mol. Its IUPAC name is 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID67992269
Molecular FormulaC47H36N12O2S
Molecular Weight832.95 g/mol
Exact Mass832.28
IUPAC Name2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESc1cc(-c2nc(OCc3ccncc3)c3ccncc3n2)cc(-c2ncco2)c1.c1cc2c(c(-c3nccs3)c1)CN(c1nc(NCc3ccncc3)c3ccncc3n1)CC2
InChIInChI=1S/C25H21N7S.C22H15N5O2/c1-2-18-7-12-32(16-21(18)19(3-1)24-28-11-13-33-24)25-30-22-15-27-10-6-20(22)23(31-25)29-14-17-4-8-26-9-5-17;1-2-16(12-17(3-1)21-25-10-11-28-21)20-26-19-13-24-9-6-18(19)22(27-20)29-14-15-4-7-23-8-5-15/h1-6,8-11,13,15H,7,12,14,16H2,(H,29,30,31);1-13H,14H2
InChIKeyWXCDAYJAYLWMNE-UHFFFAOYSA-N
XLogP9.04
TPSA166.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 67992269) is 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine is c1cc(-c2nc(OCc3ccncc3)c3ccncc3n2)cc(-c2ncco2)c1.c1cc2c(c(-c3nccs3)c1)CN(c1nc(NCc3ccncc3)c3ccncc3n1)CC2.
What is the InChIKey of 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is WXCDAYJAYLWMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7S.C22H15N5O2/c1-2-18-7-12-32(16-21(18)19(3-1)24-28-11-13-33-24)25-30-22-15-27-10-6-20(22)23(31-25)29-14-17-4-8-26-9-5-17;1-2-16(12-17(3-1)21-25-10-11-28-21)20-26-19-13-24-9-6-18(19)22(27-20)29-14-15-4-7-23-8-5-15/h1-6,8-11,13,15H,7,12,14,16H2,(H,29,30,31);1-13H,14H2.
What are the key properties of 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine?
2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 832.95 g/mol, XLogP of 9.04, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 67992269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).