methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

C24H27ClFN7O4 — CID 54110285

About methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 54110285) has the molecular formula C24H27ClFN7O4 and a molecular weight of 531.98 g/mol. Its IUPAC name is methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
• PubChem CID: 54110285
• Molecular Formula: C24H27ClFN7O4
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.18
• IUPAC Name: methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
• InChI: InChI=1S/C24H27ClFN7O4/c1-36-20(34)12-32(13-21(35)37-2)11-15-5-7-33(8-6-15)24-27-10-19-22(31-24)23(29-14-28-19)30-16-3-4-18(26)17(25)9-16/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3,(H,28,29,30)
• InChIKey: NGPAHFXNFBJIGC-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 122.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?

The IUPAC name of methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 54110285) is methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.

What is the InChIKey of methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?

The InChIKey is NGPAHFXNFBJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O4/c1-36-20(34)12-32(13-21(35)37-2)11-15-5-7-33(8-6-15)24-27-10-19-22(31-24)23(29-14-28-19)30-16-3-4-18(26)17(25)9-16/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3,(H,28,29,30).

What are the key properties of methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?

methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 531.98 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 54110285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).