3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C39H42N10O4 — CID 171098667

IUPAC3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5cccc(NC6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C39H42N10O4/c1-3-18-48-37(52)30-24-40-38(45-35(30)49(48)32-14-8-25-16-17-39(53,4-2)34(25)43-32)42-26-9-11-28(12-10-26)46-19-21-47(22-20-46)29-7-5-6-27(23-29)41-31-13-15-33(50)44-36(31)51/h3,5-12,14,23-24,31,41,53H,1,4,13,15-22H2,2H3,(H,40,42,45)(H,44,50,51)/t31?,39-/m1/s1
InChIKeyRYEFEQPRNUBJNE-SPHMRXAWSA-N
MW714.83 g/mol
LogP3.99
Rot. Bonds10

About 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 171098667) has the molecular formula C39H42N10O4 and a molecular weight of 714.83 g/mol. Its IUPAC name is 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID171098667
Molecular FormulaC39H42N10O4
Molecular Weight714.83 g/mol
Exact Mass714.34
IUPAC Name3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5cccc(NC6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C39H42N10O4/c1-3-18-48-37(52)30-24-40-38(45-35(30)49(48)32-14-8-25-16-17-39(53,4-2)34(25)43-32)42-26-9-11-28(12-10-26)46-19-21-47(22-20-46)29-7-5-6-27(23-29)41-31-13-15-33(50)44-36(31)51/h3,5-12,14,23-24,31,41,53H,1,4,13,15-22H2,2H3,(H,40,42,45)(H,44,50,51)/t31?,39-/m1/s1
InChIKeyRYEFEQPRNUBJNE-SPHMRXAWSA-N
XLogP3.99
TPSA162.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.83
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 171098667) is 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5cccc(NC6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.
What is the InChIKey of 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is RYEFEQPRNUBJNE-SPHMRXAWSA-N. The full InChI is InChI=1S/C39H42N10O4/c1-3-18-48-37(52)30-24-40-38(45-35(30)49(48)32-14-8-25-16-17-39(53,4-2)34(25)43-32)42-26-9-11-28(12-10-26)46-19-21-47(22-20-46)29-7-5-6-27(23-29)41-31-13-15-33(50)44-36(31)51/h3,5-12,14,23-24,31,41,53H,1,4,13,15-22H2,2H3,(H,40,42,45)(H,44,50,51)/t31?,39-/m1/s1.
What are the key properties of 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 714.83 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 171098667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).