methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate

C20H22ClFN8O2 — CID 19709158

IUPACmethyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H22ClFN8O2/c1-32-20(31)30-8-6-29(7-9-30)5-4-23-19-24-11-16-17(28-19)18(26-12-25-16)27-13-2-3-15(22)14(21)10-13/h2-3,10-12H,4-9H2,1H3,(H,23,24,28)(H,25,26,27)
InChIKeyIKVBAUPJUTVYOS-UHFFFAOYSA-N
MW460.90 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate

methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 19709158) has the molecular formula C20H22ClFN8O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID19709158
Molecular FormulaC20H22ClFN8O2
Molecular Weight460.90 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H22ClFN8O2/c1-32-20(31)30-8-6-29(7-9-30)5-4-23-19-24-11-16-17(28-19)18(26-12-25-16)27-13-2-3-15(22)14(21)10-13/h2-3,10-12H,4-9H2,1H3,(H,23,24,28)(H,25,26,27)
InChIKeyIKVBAUPJUTVYOS-UHFFFAOYSA-N
XLogP2.75
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate (CID 19709158) is methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is IKVBAUPJUTVYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN8O2/c1-32-20(31)30-8-6-29(7-9-30)5-4-23-19-24-11-16-17(28-19)18(26-12-25-16)27-13-2-3-15(22)14(21)10-13/h2-3,10-12H,4-9H2,1H3,(H,23,24,28)(H,25,26,27).
What are the key properties of methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 460.90 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 19709158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).