3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

C33H39F3N8O3 — CID 59711992

IUPAC3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(NC6CC6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H39F3N8O3/c1-4-41-10-12-42(13-11-41)19-21-6-7-25(16-28(21)33(34,35)36)38-30(45)22-14-26(17-27(15-22)47-3)44-20-23-18-37-31(39-24-8-9-24)40-29(23)43(5-2)32(44)46/h6-7,14-18,24H,4-5,8-13,19-20H2,1-3H3,(H,38,45)(H,37,39,40)
InChIKeyIKKOMOORIKLUIL-UHFFFAOYSA-N
MW652.72 g/mol
LogP5.43
Rot. Bonds10

About 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide

3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 59711992) has the molecular formula C33H39F3N8O3 and a molecular weight of 652.72 g/mol. Its IUPAC name is 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID59711992
Molecular FormulaC33H39F3N8O3
Molecular Weight652.72 g/mol
Exact Mass652.31
IUPAC Name3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(NC6CC6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H39F3N8O3/c1-4-41-10-12-42(13-11-41)19-21-6-7-25(16-28(21)33(34,35)36)38-30(45)22-14-26(17-27(15-22)47-3)44-20-23-18-37-31(39-24-8-9-24)40-29(23)43(5-2)32(44)46/h6-7,14-18,24H,4-5,8-13,19-20H2,1-3H3,(H,38,45)(H,37,39,40)
InChIKeyIKKOMOORIKLUIL-UHFFFAOYSA-N
XLogP5.43
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 59711992) is 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc(NC6CC6)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is IKKOMOORIKLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O3/c1-4-41-10-12-42(13-11-41)19-21-6-7-25(16-28(21)33(34,35)36)38-30(45)22-14-26(17-27(15-22)47-3)44-20-23-18-37-31(39-24-8-9-24)40-29(23)43(5-2)32(44)46/h6-7,14-18,24H,4-5,8-13,19-20H2,1-3H3,(H,38,45)(H,37,39,40).
What are the key properties of 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide has a molecular weight of 652.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(cyclopropylamino)-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 59711992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).