N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

C25H23N9O2 — CID 167318674

IUPACN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H]5CC[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C25H23N9O2/c1-15-8-16(2-5-21(15)36-18-6-7-34-22(9-18)28-14-30-34)31-24-23-20(27-13-29-24)10-26-25(32-23)33-11-19-4-3-17(33)12-35-19/h2,5-10,13-14,17,19H,3-4,11-12H2,1H3,(H,27,29,31)/t17-,19-/m1/s1
InChIKeyBETCJOBWZRIEJL-IEBWSBKVSA-N
MW481.52 g/mol
LogP3.67
Rot. Bonds5

About N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318674) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318674
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H]5CC[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C25H23N9O2/c1-15-8-16(2-5-21(15)36-18-6-7-34-22(9-18)28-14-30-34)31-24-23-20(27-13-29-24)10-26-25(32-23)33-11-19-4-3-17(33)12-35-19/h2,5-10,13-14,17,19H,3-4,11-12H2,1H3,(H,27,29,31)/t17-,19-/m1/s1
InChIKeyBETCJOBWZRIEJL-IEBWSBKVSA-N
XLogP3.67
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318674) is N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4C[C@H]5CC[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BETCJOBWZRIEJL-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-15-8-16(2-5-21(15)36-18-6-7-34-22(9-18)28-14-30-34)31-24-23-20(27-13-29-24)10-26-25(32-23)33-11-19-4-3-17(33)12-35-19/h2,5-10,13-14,17,19H,3-4,11-12H2,1H3,(H,27,29,31)/t17-,19-/m1/s1.
What are the key properties of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 481.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).