methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate

C21H27N5O5 — CID 91072492

IUPACmethyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)C=C(c2cnc3c(c(C)nn3C)c2NC2CCCC2)NO1
InChIInChI=1S/C21H27N5O5/c1-12-17-18(23-13-7-5-6-8-13)14(11-22-19(17)26(2)24-12)15-9-21(31-25-15,20(28)30-4)10-16(27)29-3/h9,11,13,25H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyXCTVBPZITMSAEA-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate

methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate (PubChem CID 91072492) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate
PubChem CID91072492
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namemethyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)CC1(C(=O)OC)C=C(c2cnc3c(c(C)nn3C)c2NC2CCCC2)NO1
InChIInChI=1S/C21H27N5O5/c1-12-17-18(23-13-7-5-6-8-13)14(11-22-19(17)26(2)24-12)15-9-21(31-25-15,20(28)30-4)10-16(27)29-3/h9,11,13,25H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyXCTVBPZITMSAEA-UHFFFAOYSA-N
XLogP1.98
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate (CID 91072492) is methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate is COC(=O)CC1(C(=O)OC)C=C(c2cnc3c(c(C)nn3C)c2NC2CCCC2)NO1.
What is the InChIKey of methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate?
The InChIKey is XCTVBPZITMSAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12-17-18(23-13-7-5-6-8-13)14(11-22-19(17)26(2)24-12)15-9-21(31-25-15,20(28)30-4)10-16(27)29-3/h9,11,13,25H,5-8,10H2,1-4H3,(H,22,23).
What are the key properties of methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate?
methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91072492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).