methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate

C22H24ClFN6O2 — CID 70344984

IUPACmethyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-32-19(31)9-4-13-2-5-14(6-3-13)29-22-25-11-18-20(30-22)21(27-12-26-18)28-15-7-8-17(24)16(23)10-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyMTXGZUOCMWDNIU-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.88
Rot. Bonds7

About methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate

methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate (PubChem CID 70344984) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate
PubChem CID70344984
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Namemethyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-32-19(31)9-4-13-2-5-14(6-3-13)29-22-25-11-18-20(30-22)21(27-12-26-18)28-15-7-8-17(24)16(23)10-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyMTXGZUOCMWDNIU-UHFFFAOYSA-N
XLogP4.88
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate with MolForge

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Related Compounds

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CID 9804266
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CID 9847050
CID 9847050
CID 9868161
CID 9868161
CID 9868847
CID 9868847
CID 9869472
CID 9869472
CID 9869473
CID 9869473
CID 9869474
CID 9869474
CID 9887323
CID 9887323
CID 9890427
CID 9890427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate (CID 70344984) is methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate is COC(=O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate?
The InChIKey is MTXGZUOCMWDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-32-19(31)9-4-13-2-5-14(6-3-13)29-22-25-11-18-20(30-22)21(27-12-26-18)28-15-7-8-17(24)16(23)10-15/h7-8,10-14H,2-6,9H2,1H3,(H,25,29,30)(H,26,27,28).
What are the key properties of methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate?
methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate has a molecular weight of 458.93 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 70344984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).