3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one

C29H39N5O3 — CID 67031305

IUPAC3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one
SMILESCCn1ncc2c(NC3CCOCC3)c(CN3CCCC(CCC(=O)c4ccc(O)cc4)C3)c(C)nc21
InChIInChI=1S/C29H39N5O3/c1-3-34-29-25(17-30-34)28(32-23-12-15-37-16-13-23)26(20(2)31-29)19-33-14-4-5-21(18-33)6-11-27(36)22-7-9-24(35)10-8-22/h7-10,17,21,23,35H,3-6,11-16,18-19H2,1-2H3,(H,31,32)
InChIKeyJNMZDAFGVNTSGR-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.93
Rot. Bonds9

About 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one

3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one (PubChem CID 67031305) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one
PubChem CID67031305
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one
SMILESCCn1ncc2c(NC3CCOCC3)c(CN3CCCC(CCC(=O)c4ccc(O)cc4)C3)c(C)nc21
InChIInChI=1S/C29H39N5O3/c1-3-34-29-25(17-30-34)28(32-23-12-15-37-16-13-23)26(20(2)31-29)19-33-14-4-5-21(18-33)6-11-27(36)22-7-9-24(35)10-8-22/h7-10,17,21,23,35H,3-6,11-16,18-19H2,1-2H3,(H,31,32)
InChIKeyJNMZDAFGVNTSGR-UHFFFAOYSA-N
XLogP4.93
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one (CID 67031305) is 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one is CCn1ncc2c(NC3CCOCC3)c(CN3CCCC(CCC(=O)c4ccc(O)cc4)C3)c(C)nc21.
What is the InChIKey of 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one?
The InChIKey is JNMZDAFGVNTSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-3-34-29-25(17-30-34)28(32-23-12-15-37-16-13-23)26(20(2)31-29)19-33-14-4-5-21(18-33)6-11-27(36)22-7-9-24(35)10-8-22/h7-10,17,21,23,35H,3-6,11-16,18-19H2,1-2H3,(H,31,32).
What are the key properties of 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one?
3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one has a molecular weight of 505.66 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-3-yl]-1-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 67031305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).