N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine

C25H23FN8O2 — CID 166927663

IUPACN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C25H23FN8O2/c1-15-9-16(3-4-21(15)36-17-10-18(26)23-19(11-17)30-14-33(23)2)31-24-22-20(28-13-29-24)12-27-25(32-22)34-5-7-35-8-6-34/h3-4,9-14H,5-8H2,1-2H3,(H,28,29,31)
InChIKeyPKHRDRNLLKJGIJ-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.13
Rot. Bonds5

About N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine

N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927663) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927663
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC NameN-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C25H23FN8O2/c1-15-9-16(3-4-21(15)36-17-10-18(26)23-19(11-17)30-14-33(23)2)31-24-22-20(28-13-29-24)12-27-25(32-22)34-5-7-35-8-6-34/h3-4,9-14H,5-8H2,1-2H3,(H,28,29,31)
InChIKeyPKHRDRNLLKJGIJ-UHFFFAOYSA-N
XLogP4.13
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 166927663) is N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCOCC4)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C.
What is the InChIKey of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is PKHRDRNLLKJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-15-9-16(3-4-21(15)36-17-10-18(26)23-19(11-17)30-14-33(23)2)31-24-22-20(28-13-29-24)12-27-25(32-22)34-5-7-35-8-6-34/h3-4,9-14H,5-8H2,1-2H3,(H,28,29,31).
What are the key properties of N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 486.51 g/mol, XLogP of 4.13, 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-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).