N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide

C55H50Cl4FN13O8 — CID 157272979

IUPACN-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1ccc(F)c(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H26Cl2FN7O4.C25H24Cl2N6O4/c1-4-24(41)36-20-7-5-6-8-21(20)37-29-35-13-17-15-39(27-25(31)22(43-2)12-23(44-3)26(27)32)30(42)40(28(17)38-29)14-16-9-10-18(33)19(34)11-16;1-13(2)23(34)29-15-8-6-7-9-16(15)30-24-28-11-14-12-33(25(35)32(3)22(14)31-24)21-19(26)17(36-4)10-18(37-5)20(21)27/h4-13H,1,14-15,34H2,2-3H3,(H,36,41)(H,35,37,38);6-11H,1,12H2,2-5H3,(H,29,34)(H,28,30,31)
InChIKeyAYTGKDHTVBUDNR-UHFFFAOYSA-N
MW1181.90 g/mol
LogP12.17
Rot. Bonds16

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

N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide (PubChem CID 157272979) has the molecular formula C55H50Cl4FN13O8 and a molecular weight of 1181.90 g/mol. Its IUPAC name is N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
PubChem CID157272979
Molecular FormulaC55H50Cl4FN13O8
Molecular Weight1181.90 g/mol
Exact Mass1179.26
IUPAC NameN-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1ccc(F)c(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H26Cl2FN7O4.C25H24Cl2N6O4/c1-4-24(41)36-20-7-5-6-8-21(20)37-29-35-13-17-15-39(27-25(31)22(43-2)12-23(44-3)26(27)32)30(42)40(28(17)38-29)14-16-9-10-18(33)19(34)11-16;1-13(2)23(34)29-15-8-6-7-9-16(15)30-24-28-11-14-12-33(25(35)32(3)22(14)31-24)21-19(26)17(36-4)10-18(37-5)20(21)27/h4-13H,1,14-15,34H2,2-3H3,(H,36,41)(H,35,37,38);6-11H,1,12H2,2-5H3,(H,29,34)(H,28,30,31)
InChIKeyAYTGKDHTVBUDNR-UHFFFAOYSA-N
XLogP12.17
TPSA243.86 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.90
LogP ≤ 512.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579
N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]prop-2-enamide
CID 90436839
7-anilino-3-(3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
CID 159292935
N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655107
tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
CID 90437500
tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
CID 90437508
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 167483254
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 144709093
N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655002

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide (CID 157272979) is N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1ccc(F)c(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide?
The InChIKey is AYTGKDHTVBUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN7O4.C25H24Cl2N6O4/c1-4-24(41)36-20-7-5-6-8-21(20)37-29-35-13-17-15-39(27-25(31)22(43-2)12-23(44-3)26(27)32)30(42)40(28(17)38-29)14-16-9-10-18(33)19(34)11-16;1-13(2)23(34)29-15-8-6-7-9-16(15)30-24-28-11-14-12-33(25(35)32(3)22(14)31-24)21-19(26)17(36-4)10-18(37-5)20(21)27/h4-13H,1,14-15,34H2,2-3H3,(H,36,41)(H,35,37,38);6-11H,1,12H2,2-5H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide?
N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide has a molecular weight of 1181.90 g/mol, XLogP of 12.17, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 157272979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).