N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C33H32F3N7O4 — CID 59711930

IUPACN-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4ccccc4)nc3N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C33H32F3N7O4/c1-46-28-18-26(38-30(44)22-6-5-7-24(16-22)33(34,35)36)17-27(19-28)43-21-23-20-37-31(39-25-8-3-2-4-9-25)40-29(23)42(32(43)45)11-10-41-12-14-47-15-13-41/h2-9,16-20H,10-15,21H2,1H3,(H,38,44)(H,37,39,40)
InChIKeySMMKCQIEOJKZLH-UHFFFAOYSA-N
MW647.66 g/mol
LogP5.78
Rot. Bonds9

About N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711930) has the molecular formula C33H32F3N7O4 and a molecular weight of 647.66 g/mol. Its IUPAC name is N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711930
Molecular FormulaC33H32F3N7O4
Molecular Weight647.66 g/mol
Exact Mass647.25
IUPAC NameN-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4ccccc4)nc3N(CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C33H32F3N7O4/c1-46-28-18-26(38-30(44)22-6-5-7-24(16-22)33(34,35)36)17-27(19-28)43-21-23-20-37-31(39-25-8-3-2-4-9-25)40-29(23)42(32(43)45)11-10-41-12-14-47-15-13-41/h2-9,16-20H,10-15,21H2,1H3,(H,38,44)(H,37,39,40)
InChIKeySMMKCQIEOJKZLH-UHFFFAOYSA-N
XLogP5.78
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711930) is N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4ccccc4)nc3N(CCN3CCOCC3)C2=O)c1.
What is the InChIKey of N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SMMKCQIEOJKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4/c1-46-28-18-26(38-30(44)22-6-5-7-24(16-22)33(34,35)36)17-27(19-28)43-21-23-20-37-31(39-25-8-3-2-4-9-25)40-29(23)42(32(43)45)11-10-41-12-14-47-15-13-41/h2-9,16-20H,10-15,21H2,1H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 647.66 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-anilino-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).