N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

C60H70F3N18O5+ — CID 91553758

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (PubChem CID 91553758) has the molecular formula C60H70F3N18O5+ and a molecular weight of 1180.33 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• PubChem CID: 91553758
• Molecular Formula: C60H70F3N18O5+
• Molecular Weight: 1180.33 g/mol
• Exact Mass: 1179.57
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• SMILES: COCCN1CCC(Nc2ncc3c(n2)c(Nc2cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc2C)nc[n+]3Cc2ccc(C(=O)Nc3ccc(OC)c(C(F)(F)F)c3)cc2Nc2ncnc3cnc(NC4CC(N5CCN(C)CC5)C4)nc23)CC1
• InChI: InChI=1S/C60H69F3N18O5/c1-35-8-9-36(56(83)74-50-29-49(86-77-50)59(2,3)4)24-44(35)72-54-52-47(31-65-58(76-52)70-39-14-16-79(17-15-39)22-23-84-6)81(34-68-54)32-38-11-10-37(55(82)69-40-12-13-48(85-7)43(28-40)60(61,62)63)25-45(38)73-53-51-46(66-33-67-53)30-64-57(75-51)71-41-26-42(27-41)80-20-18-78(5)19-21-80/h8-13,24-25,28-31,33-34,39,41-42H,14-23,26-27,32H2,1-7H3,(H5,64,65,66,67,69,70,71,72,73,74,75,76,77,82,83)/p+1
• InChIKey: PRIJDXPHGNRLGQ-UHFFFAOYSA-O
• XLogP: 8.42
• TPSA: 254.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.33
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (CID 91553758) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is COCCN1CCC(Nc2ncc3c(n2)c(Nc2cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc2C)nc[n+]3Cc2ccc(C(=O)Nc3ccc(OC)c(C(F)(F)F)c3)cc2Nc2ncnc3cnc(NC4CC(N5CCN(C)CC5)C4)nc23)CC1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The InChIKey is PRIJDXPHGNRLGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H69F3N18O5/c1-35-8-9-36(56(83)74-50-29-49(86-77-50)59(2,3)4)24-44(35)72-54-52-47(31-65-58(76-52)70-39-14-16-79(17-15-39)22-23-84-6)81(34-68-54)32-38-11-10-37(55(82)69-40-12-13-48(85-7)43(28-40)60(61,62)63)25-45(38)73-53-51-46(66-33-67-53)30-64-57(75-51)71-41-26-42(27-41)80-20-18-78(5)19-21-80/h8-13,24-25,28-31,33-34,39,41-42H,14-23,26-27,32H2,1-7H3,(H5,64,65,66,67,69,70,71,72,73,74,75,76,77,82,83)/p+1.

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide has a molecular weight of 1180.33 g/mol, XLogP of 8.42, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 91553758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).