3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

C30H31F3N8O3 — CID 59711947

IUPAC3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c2)Cc2cnc(NC(C)C)nc21
InChIInChI=1S/C30H31F3N8O3/c1-6-39-26-20(15-35-28(38-26)36-17(2)3)16-41(29(39)43)22-11-19(12-23(14-22)44-5)27(42)37-21-7-8-25(24(13-21)30(31,32)33)40-10-9-34-18(40)4/h7-15,17H,6,16H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyLFSLAQFLBWRDIP-UHFFFAOYSA-N
MW608.63 g/mol
LogP6.04
Rot. Bonds8

About 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 59711947) has the molecular formula C30H31F3N8O3 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID59711947
Molecular FormulaC30H31F3N8O3
Molecular Weight608.63 g/mol
Exact Mass608.25
IUPAC Name3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c2)Cc2cnc(NC(C)C)nc21
InChIInChI=1S/C30H31F3N8O3/c1-6-39-26-20(15-35-28(38-26)36-17(2)3)16-41(29(39)43)22-11-19(12-23(14-22)44-5)27(42)37-21-7-8-25(24(13-21)30(31,32)33)40-10-9-34-18(40)4/h7-15,17H,6,16H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyLFSLAQFLBWRDIP-UHFFFAOYSA-N
XLogP6.04
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 59711947) is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(-n4ccnc4C)c(C(F)(F)F)c3)c2)Cc2cnc(NC(C)C)nc21.
What is the InChIKey of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LFSLAQFLBWRDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O3/c1-6-39-26-20(15-35-28(38-26)36-17(2)3)16-41(29(39)43)22-11-19(12-23(14-22)44-5)27(42)37-21-7-8-25(24(13-21)30(31,32)33)40-10-9-34-18(40)4/h7-15,17H,6,16H2,1-5H3,(H,37,42)(H,35,36,38).
What are the key properties of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?
3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 608.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxy-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59711947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).