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

C29H29ClN8O3 — CID 157051184

IUPACtert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC(CC(=O)OC(C)(C)C)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C29H29ClN8O3/c1-29(2,3)41-25(39)9-17-13-38(14-17)28-31-12-22-26(36-28)27(33-15-32-22)35-18-5-8-24(20(30)10-18)40-19-6-7-23-21(11-19)34-16-37(23)4/h5-8,10-12,15-17H,9,13-14H2,1-4H3,(H,32,33,35)
InChIKeyAAFLXZPCCBJUOK-UHFFFAOYSA-N
MW573.06 g/mol
LogP5.66
Rot. Bonds7

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

tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate (PubChem CID 157051184) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 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]azetidin-3-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]azetidin-3-yl]acetate
PubChem CID157051184
Molecular FormulaC29H29ClN8O3
Molecular Weight573.06 g/mol
Exact Mass572.21
IUPAC Nametert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC(CC(=O)OC(C)(C)C)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C29H29ClN8O3/c1-29(2,3)41-25(39)9-17-13-38(14-17)28-31-12-22-26(36-28)27(33-15-32-22)35-18-5-8-24(20(30)10-18)40-19-6-7-23-21(11-19)34-16-37(23)4/h5-8,10-12,15-17H,9,13-14H2,1-4H3,(H,32,33,35)
InChIKeyAAFLXZPCCBJUOK-UHFFFAOYSA-N
XLogP5.66
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 55.66
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]piperidin-4-yl]acetate
CID 159057652
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927934
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
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
(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-[(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
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
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
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
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559

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]azetidin-3-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]azetidin-3-yl]acetate (CID 157051184) is tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-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]azetidin-3-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]azetidin-3-yl]acetate is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC(CC(=O)OC(C)(C)C)C6)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]azetidin-3-yl]acetate?
The InChIKey is AAFLXZPCCBJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-29(2,3)41-25(39)9-17-13-38(14-17)28-31-12-22-26(36-28)27(33-15-32-22)35-18-5-8-24(20(30)10-18)40-19-6-7-23-21(11-19)34-16-37(23)4/h5-8,10-12,15-17H,9,13-14H2,1-4H3,(H,32,33,35).
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]azetidin-3-yl]acetate?
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate has a molecular weight of 573.06 g/mol, XLogP of 5.66, 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]azetidin-3-yl]acetate is sourced from PubChem (CID 157051184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).