1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

C27H27N9O2 — CID 164575759

IUPAC1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1
InChIInChI=1S/C27H27N9O2/c1-17-12-19(4-7-24(17)38-20-5-6-23-21(13-20)31-16-34(23)3)32-26-25-22(29-15-30-26)14-28-27(33-25)36-10-8-35(9-11-36)18(2)37/h4-7,12-16H,8-11H2,1-3H3,(H,29,30,32)
InChIKeyFGZPBOLPXCCNDM-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.82
Rot. Bonds5

About 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 164575759) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID164575759
Molecular FormulaC27H27N9O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1
InChIInChI=1S/C27H27N9O2/c1-17-12-19(4-7-24(17)38-20-5-6-23-21(13-20)31-16-34(23)3)32-26-25-22(29-15-30-26)14-28-27(33-25)36-10-8-35(9-11-36)18(2)37/h4-7,12-16H,8-11H2,1-3H3,(H,29,30,32)
InChIKeyFGZPBOLPXCCNDM-UHFFFAOYSA-N
XLogP3.82
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 164575759) is 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is FGZPBOLPXCCNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O2/c1-17-12-19(4-7-24(17)38-20-5-6-23-21(13-20)31-16-34(23)3)32-26-25-22(29-15-30-26)14-28-27(33-25)36-10-8-35(9-11-36)18(2)37/h4-7,12-16H,8-11H2,1-3H3,(H,29,30,32).
What are the key properties of 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 509.57 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 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164575759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).