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

C21H22ClFN6O2 — CID 19709039

IUPACmethyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-20(30)13-4-2-12(3-5-13)9-24-21-25-10-17-18(29-21)19(27-11-26-17)28-14-6-7-16(23)15(22)8-14/h6-8,10-13H,2-5,9H2,1H3,(H,24,25,29)(H,26,27,28)
InChIKeyKKBBYEVBUAPAKZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.35
Rot. Bonds6

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

methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 19709039) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID19709039
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Namemethyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-20(30)13-4-2-12(3-5-13)9-24-21-25-10-17-18(29-21)19(27-11-26-17)28-14-6-7-16(23)15(22)8-14/h6-8,10-13H,2-5,9H2,1H3,(H,24,25,29)(H,26,27,28)
InChIKeyKKBBYEVBUAPAKZ-UHFFFAOYSA-N
XLogP4.35
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate (CID 19709039) is methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is KKBBYEVBUAPAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-31-20(30)13-4-2-12(3-5-13)9-24-21-25-10-17-18(29-21)19(27-11-26-17)28-14-6-7-16(23)15(22)8-14/h6-8,10-13H,2-5,9H2,1H3,(H,24,25,29)(H,26,27,28).
What are the key properties of methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 444.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19709039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).