tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate

C30H34Cl2FN7O3 — CID 122652727

IUPACtert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2F)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34Cl2FN7O3/c1-17-15-39(29(42)43-30(3,4)5)18(2)14-38(17)24-11-10-19(12-23(24)33)35-28-34-13-20-26(36-28)37(6)16-40(27(20)41)25-21(31)8-7-9-22(25)32/h7-13,17-18H,14-16H2,1-6H3,(H,34,35,36)
InChIKeyMCKLTKQKULQWAV-UHFFFAOYSA-N
MW630.55 g/mol
LogP6.55
Rot. Bonds4

About tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 122652727) has the molecular formula C30H34Cl2FN7O3 and a molecular weight of 630.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID122652727
Molecular FormulaC30H34Cl2FN7O3
Molecular Weight630.55 g/mol
Exact Mass629.21
IUPAC Nametert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2F)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H34Cl2FN7O3/c1-17-15-39(29(42)43-30(3,4)5)18(2)14-38(17)24-11-10-19(12-23(24)33)35-28-34-13-20-26(36-28)37(6)16-40(27(20)41)25-21(31)8-7-9-22(25)32/h7-13,17-18H,14-16H2,1-6H3,(H,34,35,36)
InChIKeyMCKLTKQKULQWAV-UHFFFAOYSA-N
XLogP6.55
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652791
tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate
CID 138531657
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylate
CID 118164490
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 122652814
4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 122652796
6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123720534
6-(2,6-dichlorophenyl)-2-[4-(4,4-difluoropiperidin-1-yl)-3-(methylaminomethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189347
6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652869
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylic acid
CID 118164442
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate (CID 122652727) is tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2F)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MCKLTKQKULQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN7O3/c1-17-15-39(29(42)43-30(3,4)5)18(2)14-38(17)24-11-10-19(12-23(24)33)35-28-34-13-20-26(36-28)37(6)16-40(27(20)41)25-21(31)8-7-9-22(25)32/h7-13,17-18H,14-16H2,1-6H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 630.55 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 122652727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).