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

C33H32F3N7O4 — CID 59711844

IUPACN-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C33H32F3N7O4/c1-3-42-29-22(19-37-31(40-29)39-24-7-9-26(10-8-24)41-11-13-47-14-12-41)20-43(32(42)45)27-16-25(17-28(18-27)46-2)38-30(44)21-5-4-6-23(15-21)33(34,35)36/h4-10,15-19H,3,11-14,20H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyZZLHHBPASNYGBJ-UHFFFAOYSA-N
MW647.66 g/mol
LogP6.30
Rot. Bonds8

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

N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711844) has the molecular formula C33H32F3N7O4 and a molecular weight of 647.66 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711844
Molecular FormulaC33H32F3N7O4
Molecular Weight647.66 g/mol
Exact Mass647.25
IUPAC NameN-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C33H32F3N7O4/c1-3-42-29-22(19-37-31(40-29)39-24-7-9-26(10-8-24)41-11-13-47-14-12-41)20-43(32(42)45)27-16-25(17-28(18-27)46-2)38-30(44)21-5-4-6-23(15-21)33(34,35)36/h4-10,15-19H,3,11-14,20H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKeyZZLHHBPASNYGBJ-UHFFFAOYSA-N
XLogP6.30
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711844) is N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21.
What is the InChIKey of N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZZLHHBPASNYGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4/c1-3-42-29-22(19-37-31(40-29)39-24-7-9-26(10-8-24)41-11-13-47-14-12-41)20-43(32(42)45)27-16-25(17-28(18-27)46-2)38-30(44)21-5-4-6-23(15-21)33(34,35)36/h4-10,15-19H,3,11-14,20H2,1-2H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-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 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).