methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate

C24H29N5O4 — CID 11166868

IUPACmethyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(CC(=O)OC)c3ccccc3)cnc21
InChIInChI=1S/C24H29N5O4/c1-3-29-23-18(15-26-29)22(27-17-9-11-33-12-10-17)19(14-25-23)24(31)28-20(13-21(30)32-2)16-7-5-4-6-8-16/h4-8,14-15,17,20H,3,9-13H2,1-2H3,(H,25,27)(H,28,31)
InChIKeyHMCVZPRRMMBBSV-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.08
Rot. Bonds8

About methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate

methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 11166868) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID11166868
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namemethyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(CC(=O)OC)c3ccccc3)cnc21
InChIInChI=1S/C24H29N5O4/c1-3-29-23-18(15-26-29)22(27-17-9-11-33-12-10-17)19(14-25-23)24(31)28-20(13-21(30)32-2)16-7-5-4-6-8-16/h4-8,14-15,17,20H,3,9-13H2,1-2H3,(H,25,27)(H,28,31)
InChIKeyHMCVZPRRMMBBSV-UHFFFAOYSA-N
XLogP3.08
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate (CID 11166868) is methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(CC(=O)OC)c3ccccc3)cnc21.
What is the InChIKey of methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is HMCVZPRRMMBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-3-29-23-18(15-26-29)22(27-17-9-11-33-12-10-17)19(14-25-23)24(31)28-20(13-21(30)32-2)16-7-5-4-6-8-16/h4-8,14-15,17,20H,3,9-13H2,1-2H3,(H,25,27)(H,28,31).
What are the key properties of methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate?
methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 451.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11166868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).