tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate

C31H33ClN8O3 — CID 159057652

IUPACtert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(CC(=O)OC(C)(C)C)CC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C31H33ClN8O3/c1-31(2,3)43-27(41)13-19-9-11-40(12-10-19)30-33-16-24-28(38-30)29(35-17-34-24)37-20-5-8-26(22(32)14-20)42-21-6-7-25-23(15-21)36-18-39(25)4/h5-8,14-19H,9-13H2,1-4H3,(H,34,35,37)
InChIKeyJYBGMEZGGYABLN-UHFFFAOYSA-N
MW601.11 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate

tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate (PubChem CID 159057652) has the molecular formula C31H33ClN8O3 and a molecular weight of 601.11 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
PubChem CID159057652
Molecular FormulaC31H33ClN8O3
Molecular Weight601.11 g/mol
Exact Mass600.24
IUPAC Nametert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(CC(=O)OC(C)(C)C)CC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C31H33ClN8O3/c1-31(2,3)43-27(41)13-19-9-11-40(12-10-19)30-33-16-24-28(38-30)29(35-17-34-24)37-20-5-8-26(22(32)14-20)42-21-6-7-25-23(15-21)36-18-39(25)4/h5-8,14-19H,9-13H2,1-4H3,(H,34,35,37)
InChIKeyJYBGMEZGGYABLN-UHFFFAOYSA-N
XLogP6.44
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
CID 157051184
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927934
2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
CID 167318631
2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
CID 167318902
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133485
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
CID 166927670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate (CID 159057652) is tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCC(CC(=O)OC(C)(C)C)CC6)nc45)cc3Cl)ccc21.
What is the InChIKey of tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate?
The InChIKey is JYBGMEZGGYABLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O3/c1-31(2,3)43-27(41)13-19-9-11-40(12-10-19)30-33-16-24-28(38-30)29(35-17-34-24)37-20-5-8-26(22(32)14-20)42-21-6-7-25-23(15-21)36-18-39(25)4/h5-8,14-19H,9-13H2,1-4H3,(H,34,35,37).
What are the key properties of tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate has a molecular weight of 601.11 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 159057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).