N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C53H50F7N15O4 — CID 143951857

IUPACN-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCCC(F)(F)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)ccc1O.COc1ccc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O2.C26H24F4N8O2/c1-2-27(29,30)18-13-17(7-9-22(18)38)34-25(39)16-6-8-19(28)20(12-16)35-24-23-21(32-15-33-24)14-31-26(36-23)37-10-4-3-5-11-37;1-37-7-9-38(10-8-37)25-31-13-20-22(36-25)23(33-14-32-20)35-19-11-15(3-5-18(19)27)24(39)34-16-4-6-21(40-2)17(12-16)26(28,29)30/h6-9,12-15,38H,2-5,10-11H2,1H3,(H,34,39)(H,32,33,35);3-6,11-14H,7-10H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyLKXBBVDPUPUMIO-UHFFFAOYSA-N
MW1094.07 g/mol
LogP10.09
Rot. Bonds13

About N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 143951857) has the molecular formula C53H50F7N15O4 and a molecular weight of 1094.07 g/mol. Its IUPAC name is N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID143951857
Molecular FormulaC53H50F7N15O4
Molecular Weight1094.07 g/mol
Exact Mass1093.41
IUPAC NameN-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCCC(F)(F)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)ccc1O.COc1ccc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O2.C26H24F4N8O2/c1-2-27(29,30)18-13-17(7-9-22(18)38)34-25(39)16-6-8-19(28)20(12-16)35-24-23-21(32-15-33-24)14-31-26(36-23)37-10-4-3-5-11-37;1-37-7-9-38(10-8-37)25-31-13-20-22(36-25)23(33-14-32-20)35-19-11-15(3-5-18(19)27)24(39)34-16-4-6-21(40-2)17(12-16)26(28,29)30/h6-9,12-15,38H,2-5,10-11H2,1H3,(H,34,39)(H,32,33,35);3-6,11-14H,7-10H2,1-2H3,(H,34,39)(H,32,33,35)
InChIKeyLKXBBVDPUPUMIO-UHFFFAOYSA-N
XLogP10.09
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.07
LogP ≤ 510.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

4-(2-methyl-4-(6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)-N-neopentylbenzamide
CID 44426291
US8653087, III-593
CID 46181822
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035503
3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035504
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035505
US8653087, III-2
CID 68035603
US8653087, III-7
CID 68035621
US8653087, III-19
CID 68035638
US8653087, III-31
CID 68035656
US8653087, III-32
CID 68035657
US8653087, III-33
CID 68035659
US8653087, III-41
CID 68035668

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 143951857) is N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is CCC(F)(F)c1cc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)ccc1O.COc1ccc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LKXBBVDPUPUMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2.C26H24F4N8O2/c1-2-27(29,30)18-13-17(7-9-22(18)38)34-25(39)16-6-8-19(28)20(12-16)35-24-23-21(32-15-33-24)14-31-26(36-23)37-10-4-3-5-11-37;1-37-7-9-38(10-8-37)25-31-13-20-22(36-25)23(33-14-32-20)35-19-11-15(3-5-18(19)27)24(39)34-16-4-6-21(40-2)17(12-16)26(28,29)30/h6-9,12-15,38H,2-5,10-11H2,1H3,(H,34,39)(H,32,33,35);3-6,11-14H,7-10H2,1-2H3,(H,34,39)(H,32,33,35).
What are the key properties of N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 1094.07 g/mol, XLogP of 10.09, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoropropyl)-4-hydroxyphenyl]-4-fluoro-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide;4-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 143951857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).