N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C34H40Cl2F3N7O6 — CID 53313053

IUPACN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39Cl2N7O4.C2HF3O2/c1-6-26(42)37-23-13-11-21(12-14-23)19-41-30-22(18-36-31(38-30)35-15-9-10-16-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34;3-2(4,5)1(6)7/h6,11-14,17-18H,1,7-10,15-16,19-20H2,2-5H3,(H,37,42)(H,35,36,38);(H,6,7)
InChIKeyUBUUQAUOUVFFGG-UHFFFAOYSA-N
MW770.64 g/mol
LogP7.24
Rot. Bonds15

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 53313053) has the molecular formula C34H40Cl2F3N7O6 and a molecular weight of 770.64 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID53313053
Molecular FormulaC34H40Cl2F3N7O6
Molecular Weight770.64 g/mol
Exact Mass769.24
IUPAC NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H39Cl2N7O4.C2HF3O2/c1-6-26(42)37-23-13-11-21(12-14-23)19-41-30-22(18-36-31(38-30)35-15-9-10-16-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34;3-2(4,5)1(6)7/h6,11-14,17-18H,1,7-10,15-16,19-20H2,2-5H3,(H,37,42)(H,35,36,38);(H,6,7)
InChIKeyUBUUQAUOUVFFGG-UHFFFAOYSA-N
XLogP7.24
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.64
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 53313053) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1ccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBUUQAUOUVFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O4.C2HF3O2/c1-6-26(42)37-23-13-11-21(12-14-23)19-41-30-22(18-36-31(38-30)35-15-9-10-16-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34;3-2(4,5)1(6)7/h6,11-14,17-18H,1,7-10,15-16,19-20H2,2-5H3,(H,37,42)(H,35,36,38);(H,6,7).
What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 770.64 g/mol, XLogP of 7.24, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).