N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide

C55H61F2N15O2 — CID 143951899

About N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide

N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 143951899) has the molecular formula C55H61F2N15O2 and a molecular weight of 1002.19 g/mol. Its IUPAC name is N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 143951899
• Molecular Formula: C55H61F2N15O2
• Molecular Weight: 1002.19 g/mol
• Exact Mass: 1001.51
• IUPAC Name: N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CCCN(CC)c1ncc2ncnc(Nc3cc(C(=O)NCc4ccc(C(F)(F)CC)cc4)ccc3C)c2n1.CNc1cccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)c1
• InChI: InChI=1S/C29H33F2N7O.C26H28N8O/c1-5-14-38(7-3)28-33-17-24-25(37-28)26(35-18-34-24)36-23-15-21(11-8-19(23)4)27(39)32-16-20-9-12-22(13-10-20)29(30,31)6-2;1-17-9-10-18(25(35)31-20-8-6-7-19(14-20)27-2)13-21(17)32-24-23-22(29-16-30-24)15-28-26(33-23)34-11-4-3-5-12-34/h8-13,15,17-18H,5-7,14,16H2,1-4H3,(H,32,39)(H,34,35,36);6-10,13-16,27H,3-5,11-12H2,1-2H3,(H,31,35)(H,29,30,32)
• InChIKey: UHKBWSNULPCHHI-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 203.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.19
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide (CID 143951899) is N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide is CCCN(CC)c1ncc2ncnc(Nc3cc(C(=O)NCc4ccc(C(F)(F)CC)cc4)ccc3C)c2n1.CNc1cccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)c1.

What is the InChIKey of N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is UHKBWSNULPCHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O.C26H28N8O/c1-5-14-38(7-3)28-33-17-24-25(37-28)26(35-18-34-24)36-23-15-21(11-8-19(23)4)27(39)32-16-20-9-12-22(13-10-20)29(30,31)6-2;1-17-9-10-18(25(35)31-20-8-6-7-19(14-20)27-2)13-21(17)32-24-23-22(29-16-30-24)15-28-26(33-23)34-11-4-3-5-12-34/h8-13,15,17-18H,5-7,14,16H2,1-4H3,(H,32,39)(H,34,35,36);6-10,13-16,27H,3-5,11-12H2,1-2H3,(H,31,35)(H,29,30,32).

What are the key properties of N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide?

N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 1002.19 g/mol, XLogP of 10.90, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 143951899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).