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

C30H33Cl2N7O4 — CID 122652791

IUPACtert-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
SMILESCOc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H33Cl2N7O4/c1-30(2,3)43-29(41)38-15-18-12-19(38)14-37(18)23-10-9-17(11-24(23)42-5)34-28-33-13-20-26(35-28)36(4)16-39(27(20)40)25-21(31)7-6-8-22(25)32/h6-11,13,18-19H,12,14-16H2,1-5H3,(H,33,34,35)/t18-,19-/m0/s1
InChIKeyDEFOKWIYXJTDKW-OALUTQOASA-N
MW626.55 g/mol
LogP5.79
Rot. Bonds5

About 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

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 (PubChem CID 122652791) has the molecular formula C30H33Cl2N7O4 and a molecular weight of 626.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122652791
Molecular FormulaC30H33Cl2N7O4
Molecular Weight626.55 g/mol
Exact Mass625.20
IUPAC Nametert-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
SMILESCOc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H33Cl2N7O4/c1-30(2,3)43-29(41)38-15-18-12-19(38)14-37(18)23-10-9-17(11-24(23)42-5)34-28-33-13-20-26(35-28)36(4)16-39(27(20)40)25-21(31)7-6-8-22(25)32/h6-11,13,18-19H,12,14-16H2,1-5H3,(H,33,34,35)/t18-,19-/m0/s1
InChIKeyDEFOKWIYXJTDKW-OALUTQOASA-N
XLogP5.79
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123836944
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
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
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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
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
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DEFOKWIYXJTDKW-OALUTQOASA-N. The full InChI is InChI=1S/C30H33Cl2N7O4/c1-30(2,3)43-29(41)38-15-18-12-19(38)14-37(18)23-10-9-17(11-24(23)42-5)34-28-33-13-20-26(35-28)36(4)16-39(27(20)40)25-21(31)7-6-8-22(25)32/h6-11,13,18-19H,12,14-16H2,1-5H3,(H,33,34,35)/t18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122652791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).