N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

C26H23FN8O2 — CID 167318743

IUPACN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C26H23FN8O2/c1-14-5-15(3-4-22(14)37-17-7-19(27)24-20(8-17)31-13-34(24)2)32-25-23-21(29-12-30-25)9-28-26(33-23)35-10-18-6-16(35)11-36-18/h3-5,7-9,12-13,16,18H,6,10-11H2,1-2H3,(H,29,30,32)/t16-,18-/m1/s1
InChIKeyBXMDTPWJUPWLIO-SJLPKXTDSA-N
MW498.52 g/mol
LogP4.27
Rot. Bonds5

About N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318743) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318743
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC NameN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C26H23FN8O2/c1-14-5-15(3-4-22(14)37-17-7-19(27)24-20(8-17)31-13-34(24)2)32-25-23-21(29-12-30-25)9-28-26(33-23)35-10-18-6-16(35)11-36-18/h3-5,7-9,12-13,16,18H,6,10-11H2,1-2H3,(H,29,30,32)/t16-,18-/m1/s1
InChIKeyBXMDTPWJUPWLIO-SJLPKXTDSA-N
XLogP4.27
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-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-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318743) is N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C.
What is the InChIKey of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BXMDTPWJUPWLIO-SJLPKXTDSA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-14-5-15(3-4-22(14)37-17-7-19(27)24-20(8-17)31-13-34(24)2)32-25-23-21(29-12-30-25)9-28-26(33-23)35-10-18-6-16(35)11-36-18/h3-5,7-9,12-13,16,18H,6,10-11H2,1-2H3,(H,29,30,32)/t16-,18-/m1/s1.
What are the key properties of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 498.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).