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

C34H42F3N7O6 — CID 53313110

IUPACN-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(NCCCCN(CC)CC)nc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N7O4.C2HF3O2/c1-6-29(40)35-25-13-11-12-23(16-25)21-39-30-24(20-34-31(36-30)33-14-9-10-15-37(7-2)8-3)22-38(32(39)41)26-17-27(42-4)19-28(18-26)43-5;3-2(4,5)1(6)7/h6,11-13,16-20H,1,7-10,14-15,21-22H2,2-5H3,(H,35,40)(H,33,34,36);(H,6,7)
InChIKeyVMVCYYQIGYIWPM-UHFFFAOYSA-N
MW701.75 g/mol
LogP5.93
Rot. Bonds15

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

N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 53313110) has the molecular formula C34H42F3N7O6 and a molecular weight of 701.75 g/mol. Its IUPAC name is N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID53313110
Molecular FormulaC34H42F3N7O6
Molecular Weight701.75 g/mol
Exact Mass701.31
IUPAC NameN-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(NCCCCN(CC)CC)nc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N7O4.C2HF3O2/c1-6-29(40)35-25-13-11-12-23(16-25)21-39-30-24(20-34-31(36-30)33-14-9-10-15-37(7-2)8-3)22-38(32(39)41)26-17-27(42-4)19-28(18-26)43-5;3-2(4,5)1(6)7/h6,11-13,16-20H,1,7-10,14-15,21-22H2,2-5H3,(H,35,40)(H,33,34,36);(H,6,7)
InChIKeyVMVCYYQIGYIWPM-UHFFFAOYSA-N
XLogP5.93
TPSA149.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 55.93
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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Related Compounds

Fiin-1
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CID 53495177
N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CID 91825767
N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
CID 91898353
(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
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(3S)-1-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
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US10131667, Example 77
CID 72947402
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475704
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316962
3-(2-fluoro-5-methoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-1-[(3S)-1-propanoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137633292
7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-propanoylpyrrolidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137643024
N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(ethylamino)butylamino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 91898352

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-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-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 53313110) is N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-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-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-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-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(NCCCCN(CC)CC)nc32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMVCYYQIGYIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4.C2HF3O2/c1-6-29(40)35-25-13-11-12-23(16-25)21-39-30-24(20-34-31(36-30)33-14-9-10-15-37(7-2)8-3)22-38(32(39)41)26-17-27(42-4)19-28(18-26)43-5;3-2(4,5)1(6)7/h6,11-13,16-20H,1,7-10,14-15,21-22H2,2-5H3,(H,35,40)(H,33,34,36);(H,6,7).
What are the key properties of N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-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 701.75 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-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 53313110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).