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

C29H32F3N7O4 — CID 11456170

IUPACN-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCNc1ncc2c(n1)N(CCN1CCOCC1)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c1)C2
InChIInChI=1S/C29H32F3N7O4/c1-3-33-27-34-17-20-18-39(28(41)38(25(20)36-27)8-7-37-9-11-43-12-10-37)23-14-22(15-24(16-23)42-2)35-26(40)19-5-4-6-21(13-19)29(30,31)32/h4-6,13-17H,3,7-12,18H2,1-2H3,(H,35,40)(H,33,34,36)
InChIKeyQGMCQCFGCWTWDO-UHFFFAOYSA-N
MW599.61 g/mol
LogP4.47
Rot. Bonds9

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

N-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11456170) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[3-[7-(ethylamino)-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-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11456170
Molecular FormulaC29H32F3N7O4
Molecular Weight599.61 g/mol
Exact Mass599.25
IUPAC NameN-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCNc1ncc2c(n1)N(CCN1CCOCC1)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c1)C2
InChIInChI=1S/C29H32F3N7O4/c1-3-33-27-34-17-20-18-39(28(41)38(25(20)36-27)8-7-37-9-11-43-12-10-37)23-14-22(15-24(16-23)42-2)35-26(40)19-5-4-6-21(13-19)29(30,31)32/h4-6,13-17H,3,7-12,18H2,1-2H3,(H,35,40)(H,33,34,36)
InChIKeyQGMCQCFGCWTWDO-UHFFFAOYSA-N
XLogP4.47
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[7-(ethylamino)-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-(ethylamino)-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-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 11456170) is N-[3-[7-(ethylamino)-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-(ethylamino)-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-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCNc1ncc2c(n1)N(CCN1CCOCC1)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c1)C2.
What is the InChIKey of N-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QGMCQCFGCWTWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c1-3-33-27-34-17-20-18-39(28(41)38(25(20)36-27)8-7-37-9-11-43-12-10-37)23-14-22(15-24(16-23)42-2)35-26(40)19-5-4-6-21(13-19)29(30,31)32/h4-6,13-17H,3,7-12,18H2,1-2H3,(H,35,40)(H,33,34,36).
What are the key properties of N-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(ethylamino)-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 599.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(ethylamino)-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 11456170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).