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

C33H41F3N8O3 — CID 59711886

IUPAC3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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(NC(C)C)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H41F3N8O3/c1-6-41-10-12-42(13-11-41)19-22-8-9-25(16-28(22)33(34,35)36)39-30(45)23-14-26(17-27(15-23)47-5)44-20-24-18-37-31(38-21(3)4)40-29(24)43(7-2)32(44)46/h8-9,14-18,21H,6-7,10-13,19-20H2,1-5H3,(H,39,45)(H,37,38,40)
InChIKeyMYOZCMPFRVNZGK-UHFFFAOYSA-N
MW654.74 g/mol
LogP5.68
Rot. Bonds10

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

3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 59711886) has the molecular formula C33H41F3N8O3 and a molecular weight of 654.74 g/mol. Its IUPAC name is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID59711886
Molecular FormulaC33H41F3N8O3
Molecular Weight654.74 g/mol
Exact Mass654.33
IUPAC Name3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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(NC(C)C)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H41F3N8O3/c1-6-41-10-12-42(13-11-41)19-22-8-9-25(16-28(22)33(34,35)36)39-30(45)23-14-26(17-27(15-23)47-5)44-20-24-18-37-31(38-21(3)4)40-29(24)43(7-2)32(44)46/h8-9,14-18,21H,6-7,10-13,19-20H2,1-5H3,(H,39,45)(H,37,38,40)
InChIKeyMYOZCMPFRVNZGK-UHFFFAOYSA-N
XLogP5.68
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 55.68
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]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 59711886) is 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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(NC(C)C)nc5N(CC)C4=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is MYOZCMPFRVNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O3/c1-6-41-10-12-42(13-11-41)19-22-8-9-25(16-28(22)33(34,35)36)39-30(45)23-14-26(17-27(15-23)47-5)44-20-24-18-37-31(38-21(3)4)40-29(24)43(7-2)32(44)46/h8-9,14-18,21H,6-7,10-13,19-20H2,1-5H3,(H,39,45)(H,37,38,40).
What are the key properties of 3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-[1-ethyl-2-oxo-7-(propan-2-ylamino)-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 654.74 g/mol, XLogP of 5.68, 10 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]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 59711886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).