2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C21H23ClN6O4 — CID 137363654

IUPAC2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(C)C)C4=O)c2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN6O4/c1-11(2)28-8-13-17(20(28)29)25-21(22)26-19(13)24-16-9-27(10-23-16)12-6-14(30-3)18(32-5)15(7-12)31-4/h6-7,9-11H,8H2,1-5H3,(H,24,25,26)
InChIKeyIMYYWIPNXBAFMZ-UHFFFAOYSA-N
MW458.91 g/mol
LogP3.45
Rot. Bonds7

About 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 137363654) has the molecular formula C21H23ClN6O4 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID137363654
Molecular FormulaC21H23ClN6O4
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Name2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(C)C)C4=O)c2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN6O4/c1-11(2)28-8-13-17(20(28)29)25-21(22)26-19(13)24-16-9-27(10-23-16)12-6-14(30-3)18(32-5)15(7-12)31-4/h6-7,9-11H,8H2,1-5H3,(H,24,25,26)
InChIKeyIMYYWIPNXBAFMZ-UHFFFAOYSA-N
XLogP3.45
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 137363654) is 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3CN(C(C)C)C4=O)c2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is IMYYWIPNXBAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4/c1-11(2)28-8-13-17(20(28)29)25-21(22)26-19(13)24-16-9-27(10-23-16)12-6-14(30-3)18(32-5)15(7-12)31-4/h6-7,9-11H,8H2,1-5H3,(H,24,25,26).
What are the key properties of 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 458.91 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 137363654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).