ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate

C22H26ClN7O2 — CID 54391019

IUPACethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
SMILESCCOC(=O)CNC1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H26ClN7O2/c1-2-32-19(31)12-24-15-6-8-16(9-7-15)29-22-25-11-18-20(30-22)21(27-13-26-18)28-17-5-3-4-14(23)10-17/h3-5,10-11,13,15-16,24H,2,6-9,12H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyVGQIFINLHYMCKM-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.69
Rot. Bonds8

About ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate

ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate (PubChem CID 54391019) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
PubChem CID54391019
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Nameethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
SMILESCCOC(=O)CNC1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H26ClN7O2/c1-2-32-19(31)12-24-15-6-8-16(9-7-15)29-22-25-11-18-20(30-22)21(27-13-26-18)28-17-5-3-4-14(23)10-17/h3-5,10-11,13,15-16,24H,2,6-9,12H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyVGQIFINLHYMCKM-UHFFFAOYSA-N
XLogP3.69
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate with MolForge

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Related Compounds

4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 54515584
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
4-N-(3-chlorophenyl)-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54064351
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082
[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 19709437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate (CID 54391019) is ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate is CCOC(=O)CNC1CCC(Nc2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate?
The InChIKey is VGQIFINLHYMCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-2-32-19(31)12-24-15-6-8-16(9-7-15)29-22-25-11-18-20(30-22)21(27-13-26-18)28-17-5-3-4-14(23)10-17/h3-5,10-11,13,15-16,24H,2,6-9,12H2,1H3,(H,25,29,30)(H,26,27,28).
What are the key properties of ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate?
ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate has a molecular weight of 455.95 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate is sourced from PubChem (CID 54391019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).