N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

C24H20FN9O2 — CID 167318882

IUPACN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4C[C@@H]5CC4CO5)nc23)c1F
InChIInChI=1S/C24H20FN9O2/c1-13-19(36-15-4-5-34-20(7-15)28-12-30-34)3-2-17(21(13)25)31-23-22-18(27-11-29-23)8-26-24(32-22)33-9-16-6-14(33)10-35-16/h2-5,7-8,11-12,14,16H,6,9-10H2,1H3,(H,27,29,31)/t14?,16-/m0/s1
InChIKeyRDMJVPRHKQKQSU-WMCAAGNKSA-N
MW485.48 g/mol
LogP3.42
Rot. Bonds5

About N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318882) has the molecular formula C24H20FN9O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318882
Molecular FormulaC24H20FN9O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC NameN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4C[C@@H]5CC4CO5)nc23)c1F
InChIInChI=1S/C24H20FN9O2/c1-13-19(36-15-4-5-34-20(7-15)28-12-30-34)3-2-17(21(13)25)31-23-22-18(27-11-29-23)8-26-24(32-22)33-9-16-6-14(33)10-35-16/h2-5,7-8,11-12,14,16H,6,9-10H2,1H3,(H,27,29,31)/t14?,16-/m0/s1
InChIKeyRDMJVPRHKQKQSU-WMCAAGNKSA-N
XLogP3.42
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318882) is N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4C[C@@H]5CC4CO5)nc23)c1F.
What is the InChIKey of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is RDMJVPRHKQKQSU-WMCAAGNKSA-N. The full InChI is InChI=1S/C24H20FN9O2/c1-13-19(36-15-4-5-34-20(7-15)28-12-30-34)3-2-17(21(13)25)31-23-22-18(27-11-29-23)8-26-24(32-22)33-9-16-6-14(33)10-35-16/h2-5,7-8,11-12,14,16H,6,9-10H2,1H3,(H,27,29,31)/t14?,16-/m0/s1.
What are the key properties of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 485.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).