2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H33FN8O2 — CID 155210985

IUPAC2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cncc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12
InChIInChI=1S/C31H33FN8O2/c1-19-4-2-5-20-13-34-14-24(26(19)20)28-27(32)29-25(15-36-28)30(40-10-8-35-21(16-40)6-7-33)38-31(37-29)41-11-3-9-39-17-23-12-22(39)18-42-23/h2,4-5,13-15,21-23,35H,3,6,8-12,16-18H2,1H3/t21-,22-,23-/m0/s1
InChIKeyMQGIJUCLXMULEM-VABKMULXSA-N
MW568.66 g/mol
LogP3.62
Rot. Bonds8

About 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155210985) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID155210985
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cncc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12
InChIInChI=1S/C31H33FN8O2/c1-19-4-2-5-20-13-34-14-24(26(19)20)28-27(32)29-25(15-36-28)30(40-10-8-35-21(16-40)6-7-33)38-31(37-29)41-11-3-9-39-17-23-12-22(39)18-42-23/h2,4-5,13-15,21-23,35H,3,6,8-12,16-18H2,1H3/t21-,22-,23-/m0/s1
InChIKeyMQGIJUCLXMULEM-VABKMULXSA-N
XLogP3.62
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155210985) is 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cncc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12.
What is the InChIKey of 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is MQGIJUCLXMULEM-VABKMULXSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-19-4-2-5-20-13-34-14-24(26(19)20)28-27(32)29-25(15-36-28)30(40-10-8-35-21(16-40)6-7-33)38-31(37-29)41-11-3-9-39-17-23-12-22(39)18-42-23/h2,4-5,13-15,21-23,35H,3,6,8-12,16-18H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 568.66 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[8-fluoro-7-(5-methylisoquinolin-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155210985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).