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

C24H21FN8O2 — CID 166927919

IUPACN-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCOCC6)nc45)cc3F)ccc21
InChIInChI=1S/C24H21FN8O2/c1-32-14-29-18-11-16(3-4-20(18)32)35-21-5-2-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,27,28,30)
InChIKeyVGRDJYOLNQMQOF-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.82
Rot. Bonds5

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

N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927919) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927919
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC NameN-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCOCC6)nc45)cc3F)ccc21
InChIInChI=1S/C24H21FN8O2/c1-32-14-29-18-11-16(3-4-20(18)32)35-21-5-2-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,27,28,30)
InChIKeyVGRDJYOLNQMQOF-UHFFFAOYSA-N
XLogP3.82
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 166927919) is N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCOCC6)nc45)cc3F)ccc21.
What is the InChIKey of N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is VGRDJYOLNQMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-32-14-29-18-11-16(3-4-20(18)32)35-21-5-2-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,27,28,30).
What are the key properties of N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 472.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).