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

C33H32F3N7O4 — CID 91521239

IUPACN-[3-[1-ethyl-7-(N-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(N(c3ccccc3)N3CCOCC3)nc21
InChIInChI=1S/C33H32F3N7O4/c1-3-41-29-23(20-37-31(39-29)43(26-10-5-4-6-11-26)40-12-14-47-15-13-40)21-42(32(41)45)27-17-25(18-28(19-27)46-2)38-30(44)22-8-7-9-24(16-22)33(34,35)36/h4-11,16-20H,3,12-15,21H2,1-2H3,(H,38,44)
InChIKeyKQLSRWZBOVCGFF-UHFFFAOYSA-N
MW647.66 g/mol
LogP6.11
Rot. Bonds8

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

N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 91521239) has the molecular formula C33H32F3N7O4 and a molecular weight of 647.66 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(N-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-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID91521239
Molecular FormulaC33H32F3N7O4
Molecular Weight647.66 g/mol
Exact Mass647.25
IUPAC NameN-[3-[1-ethyl-7-(N-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(N(c3ccccc3)N3CCOCC3)nc21
InChIInChI=1S/C33H32F3N7O4/c1-3-41-29-23(20-37-31(39-29)43(26-10-5-4-6-11-26)40-12-14-47-15-13-40)21-42(32(41)45)27-17-25(18-28(19-27)46-2)38-30(44)22-8-7-9-24(16-22)33(34,35)36/h4-11,16-20H,3,12-15,21H2,1-2H3,(H,38,44)
InChIKeyKQLSRWZBOVCGFF-UHFFFAOYSA-N
XLogP6.11
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 59711867
3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
CID 15950887
N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91475620
N-[3-(7-chloro-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 59487081
N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761592
N-[3-[4-ethyl-7-(ethylamino)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68803739
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90824664
N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68804864
N-[3-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)oxymethyl]-5-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130178675

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-7-(N-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-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 91521239) is N-[3-[1-ethyl-7-(N-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-(N-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-(N-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(N(c3ccccc3)N3CCOCC3)nc21.
What is the InChIKey of N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KQLSRWZBOVCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4/c1-3-41-29-23(20-37-31(39-29)43(26-10-5-4-6-11-26)40-12-14-47-15-13-40)21-42(32(41)45)27-17-25(18-28(19-27)46-2)38-30(44)22-8-7-9-24(16-22)33(34,35)36/h4-11,16-20H,3,12-15,21H2,1-2H3,(H,38,44).
What are the key properties of N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-ethyl-7-(N-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 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91521239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).