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

C21H27N5O5 — CID 67046022

IUPACmethyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCn1ncc2c(NC3CCCC3)c(C3=NOC(CC(=O)OC)(C(=O)OC)C3)cnc21
InChIInChI=1S/C21H27N5O5/c1-4-26-19-15(12-23-26)18(24-13-7-5-6-8-13)14(11-22-19)16-9-21(31-25-16,20(28)30-3)10-17(27)29-2/h11-13H,4-10H2,1-3H3,(H,22,24)
InChIKeyFDKFOZYLQOWTBH-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.40
Rot. Bonds7

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

methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 67046022) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID67046022
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namemethyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCCn1ncc2c(NC3CCCC3)c(C3=NOC(CC(=O)OC)(C(=O)OC)C3)cnc21
InChIInChI=1S/C21H27N5O5/c1-4-26-19-15(12-23-26)18(24-13-7-5-6-8-13)14(11-22-19)16-9-21(31-25-16,20(28)30-3)10-17(27)29-2/h11-13H,4-10H2,1-3H3,(H,22,24)
InChIKeyFDKFOZYLQOWTBH-UHFFFAOYSA-N
XLogP2.40
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate (CID 67046022) is methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is CCn1ncc2c(NC3CCCC3)c(C3=NOC(CC(=O)OC)(C(=O)OC)C3)cnc21.
What is the InChIKey of methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is FDKFOZYLQOWTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-4-26-19-15(12-23-26)18(24-13-7-5-6-8-13)14(11-22-19)16-9-21(31-25-16,20(28)30-3)10-17(27)29-2/h11-13H,4-10H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate?
methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopentylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67046022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).